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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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/H105-99742b1f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H105-99742b1f/inputs/seq.fa: 2 curr_seq: _UACUCACAUUUCUUCCACCUC_ curr_seq: _GAGGUGGAAGAAAUGUGAGUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UACUCACAUUUCUUCCACCUC chainId: B, chainSeq: GAGGUGGAAGAAAUGUGAGUA 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: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 650.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742982 (E_RNA) where: Base-Base interactions energy: -8.959 where: short stacking energy: -8.959 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: 757.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -342.490295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.490295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.314152 (E_RNA) where: Base-Base interactions energy: -243.497 where: short stacking energy: -76.083 Base-Backbone interact. energy: 0.481 local terms energy: -108.624652 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -390.639726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.639726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.587656 (E_RNA) where: Base-Base interactions energy: -297.082 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.223 local terms energy: -100.364793 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -321.277566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.277566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.131954 (E_RNA) where: Base-Base interactions energy: -227.817 where: short stacking energy: -85.591 Base-Backbone interact. energy: -0.369 local terms energy: -108.246485 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 14.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -382.005780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.005780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.219319 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -88.936 Base-Backbone interact. energy: 0.494 local terms energy: -120.356019 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -323.078156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.078156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.723935 (E_RNA) where: Base-Base interactions energy: -249.391 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.102 local terms energy: -89.381961 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 15.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -286.119646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.119646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.558150 (E_RNA) where: Base-Base interactions energy: -199.013 where: short stacking energy: -67.154 Base-Backbone interact. energy: -0.322 local terms energy: -104.223401 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 17.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -369.722881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.384902 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -97.056 Base-Backbone interact. energy: -1.410 local terms energy: -111.664106 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -265.909182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.909182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.315634 (E_RNA) where: Base-Base interactions energy: -187.359 where: short stacking energy: -66.145 Base-Backbone interact. energy: -0.420 local terms energy: -98.536793 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 20.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -319.094616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.094616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.526101 (E_RNA) where: Base-Base interactions energy: -232.623 where: short stacking energy: -94.098 Base-Backbone interact. energy: -0.429 local terms energy: -111.474266 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 25.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -337.034190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.034190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.622086 (E_RNA) where: Base-Base interactions energy: -234.326 where: short stacking energy: -97.206 Base-Backbone interact. energy: -0.098 local terms energy: -116.197566 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 13.588 (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: 3 Temperature: 0.900000 Total energy: -377.134310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.134310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.509191 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -99.465 Base-Backbone interact. energy: -0.456 local terms energy: -118.548388 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -407.046314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.046314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.061071 (E_RNA) where: Base-Base interactions energy: -294.249 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.046 local terms energy: -118.275897 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -331.463993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.463993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.414599 (E_RNA) where: Base-Base interactions energy: -239.409 where: short stacking energy: -73.692 Base-Backbone interact. energy: 0.437 local terms energy: -102.441861 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 9.951 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -395.237869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.237869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.960990 (E_RNA) where: Base-Base interactions energy: -289.231 where: short stacking energy: -100.933 Base-Backbone interact. energy: 0.982 local terms energy: -112.711724 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -382.731268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.731268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.161982 (E_RNA) where: Base-Base interactions energy: -279.865 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.193 local terms energy: -108.137004 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -420.647377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.647377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.524585 (E_RNA) where: Base-Base interactions energy: -319.920 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.386 local terms energy: -106.218238 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -311.437146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.437146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.497983 (E_RNA) where: Base-Base interactions energy: -225.122 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.276 local terms energy: -105.508963 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 19.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -378.216962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.216962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997619 (E_RNA) where: Base-Base interactions energy: -289.585 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.556 local terms energy: -100.856422 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 12.781 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -272.295876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.295876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.470400 (E_RNA) where: Base-Base interactions energy: -183.029 where: short stacking energy: -77.607 Base-Backbone interact. energy: 0.496 local terms energy: -111.937421 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 22.175 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -345.229155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.229155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.303420 (E_RNA) where: Base-Base interactions energy: -242.917 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.393 local terms energy: -117.993217 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 16.074 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -404.631003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.631003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.888160 (E_RNA) where: Base-Base interactions energy: -291.514 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.371 local terms energy: -121.988996 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -371.261810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.261810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.017498 (E_RNA) where: Base-Base interactions energy: -278.929 where: short stacking energy: -102.763 Base-Backbone interact. energy: -0.759 local terms energy: -100.858877 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -444.666188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.666188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.792154 (E_RNA) where: Base-Base interactions energy: -327.827 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.061 local terms energy: -119.020243 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -333.868080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.868080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.783571 (E_RNA) where: Base-Base interactions energy: -241.681 where: short stacking energy: -80.322 Base-Backbone interact. energy: -0.054 local terms energy: -110.354080 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 16.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -457.663739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.663739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.671877 (E_RNA) where: Base-Base interactions energy: -340.790 where: short stacking energy: -116.236 Base-Backbone interact. energy: 0.173 local terms energy: -122.054639 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -359.425164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.425164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.595255 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -91.104 Base-Backbone interact. energy: -0.313 local terms energy: -104.037216 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -395.853592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.853592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.077843 (E_RNA) where: Base-Base interactions energy: -276.994 where: short stacking energy: -96.333 Base-Backbone interact. energy: -0.345 local terms energy: -124.738725 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -360.477313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.477313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.932198 (E_RNA) where: Base-Base interactions energy: -265.902 where: short stacking energy: -93.561 Base-Backbone interact. energy: 0.506 local terms energy: -104.881174 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -375.316701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.316701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.024159 (E_RNA) where: Base-Base interactions energy: -273.126 where: short stacking energy: -100.841 Base-Backbone interact. energy: 0.708 local terms energy: -112.606227 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 9.707 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -256.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.778992 (E_RNA) where: Base-Base interactions energy: -183.925 where: short stacking energy: -77.780 Base-Backbone interact. energy: -0.382 local terms energy: -89.471866 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 17.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -420.952370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.952370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.550246 (E_RNA) where: Base-Base interactions energy: -319.040 where: short stacking energy: -113.945 Base-Backbone interact. energy: -0.555 local terms energy: -109.954751 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -454.844129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.844129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.291413 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -107.588 Base-Backbone interact. energy: 1.294 local terms energy: -112.723815 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -23.610 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -412.327825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.327825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.093158 (E_RNA) where: Base-Base interactions energy: -303.662 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.822 local terms energy: -119.014559 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -490.511221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.511221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.634805 (E_RNA) where: Base-Base interactions energy: -360.502 where: short stacking energy: -117.851 Base-Backbone interact. energy: 0.292 local terms energy: -133.913436 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -376.887882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.887882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.418840 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -92.345 Base-Backbone interact. energy: -0.230 local terms energy: -109.761253 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -450.264713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.264713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.199116 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.011 local terms energy: -124.260101 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -368.561521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.561521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.741909 (E_RNA) where: Base-Base interactions energy: -273.174 where: short stacking energy: -89.801 Base-Backbone interact. energy: -0.227 local terms energy: -108.416965 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 12.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -402.244990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.244990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.181143 (E_RNA) where: Base-Base interactions energy: -290.721 where: short stacking energy: -103.767 Base-Backbone interact. energy: -0.094 local terms energy: -124.365572 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 12.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -357.091151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.091151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.244367 (E_RNA) where: Base-Base interactions energy: -253.769 where: short stacking energy: -99.120 Base-Backbone interact. energy: 4.027 local terms energy: -123.534463 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 16.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -293.264556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.264556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.884974 (E_RNA) where: Base-Base interactions energy: -227.115 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.751 local terms energy: -77.019493 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 11.620 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -458.631162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.631162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.624419 (E_RNA) where: Base-Base interactions energy: -331.246 where: short stacking energy: -122.182 Base-Backbone interact. energy: 0.089 local terms energy: -130.467289 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -417.318381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.318381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.723203 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -108.344 Base-Backbone interact. energy: 2.901 local terms energy: -117.142305 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -24.849 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -486.794726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.794726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.142575 (E_RNA) where: Base-Base interactions energy: -353.130 where: short stacking energy: -123.198 Base-Backbone interact. energy: -0.408 local terms energy: -135.322309 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -413.860682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.860682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.699476 (E_RNA) where: Base-Base interactions energy: -295.039 where: short stacking energy: -102.634 Base-Backbone interact. energy: -1.005 local terms energy: -125.804311 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -441.997504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.997504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.478540 (E_RNA) where: Base-Base interactions energy: -323.356 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.259 local terms energy: -124.863609 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -378.680796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.680796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.667574 (E_RNA) where: Base-Base interactions energy: -280.806 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.595 local terms energy: -111.916537 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 13.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -478.098309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.098309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990182 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.807 local terms energy: -123.486671 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -33.223 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -361.625498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.625498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.458655 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.153 local terms energy: -105.477589 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -414.695065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.695065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.622824 (E_RNA) where: Base-Base interactions energy: -302.382 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.247 local terms energy: -120.994385 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -437.070049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.070049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.380648 (E_RNA) where: Base-Base interactions energy: -316.539 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.190 local terms energy: -124.651977 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -452.628395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.628395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.100703 (E_RNA) where: Base-Base interactions energy: -329.150 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.190 local terms energy: -129.761022 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -509.354341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.231716 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.624 local terms energy: -137.450519 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -418.464569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.464569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.351212 (E_RNA) where: Base-Base interactions energy: -311.380 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.247 local terms energy: -109.724301 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 2.887 (S_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: 7 Temperature: 1.050000 Total energy: -450.272248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.272248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.183852 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.237 local terms energy: -129.648747 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -407.322996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.322996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.462690 (E_RNA) where: Base-Base interactions energy: -291.934 where: short stacking energy: -112.136 Base-Backbone interact. energy: -1.125 local terms energy: -125.403682 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -485.373796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.373796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.435023 (E_RNA) where: Base-Base interactions energy: -360.754 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.060 local terms energy: -126.621118 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -403.503040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.503040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.727098 (E_RNA) where: Base-Base interactions energy: -299.149 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.982 local terms energy: -113.595801 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -453.995816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.995816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.183671 (E_RNA) where: Base-Base interactions energy: -334.730 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.746 local terms energy: -126.707566 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -363.354830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.682496 (E_RNA) where: Base-Base interactions energy: -275.203 where: short stacking energy: -99.592 Base-Backbone interact. energy: 0.294 local terms energy: -100.847622 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -426.824255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.824255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.781981 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.105 local terms energy: -123.255729 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -518.802374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.802374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.815896 (E_RNA) where: Base-Base interactions energy: -374.217 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.137 local terms energy: -145.461692 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -34.593 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -469.555352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.658353 (E_RNA) where: Base-Base interactions energy: -350.353 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.305 local terms energy: -123.000054 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -484.135489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.135489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.731390 (E_RNA) where: Base-Base interactions energy: -361.370 where: short stacking energy: -129.325 Base-Backbone interact. energy: -1.162 local terms energy: -130.200204 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -408.481190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.481190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.003280 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -112.593 Base-Backbone interact. energy: 3.035 local terms energy: -105.931130 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -23.746 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: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -495.100187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.100187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.975905 (E_RNA) where: Base-Base interactions energy: -369.080 where: short stacking energy: -138.325 Base-Backbone interact. energy: -0.055 local terms energy: -129.841614 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -36.630 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -403.655276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.655276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.697595 (E_RNA) where: Base-Base interactions energy: -289.668 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.920 local terms energy: -122.110322 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -453.458845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.458845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.729093 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.353 local terms energy: -120.490248 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -401.206848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.206848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.301606 (E_RNA) where: Base-Base interactions energy: -292.471 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.268 local terms energy: -123.562627 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 15.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -462.637243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.637243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.949846 (E_RNA) where: Base-Base interactions energy: -344.785 where: short stacking energy: -136.790 Base-Backbone interact. energy: -1.188 local terms energy: -125.670543 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -340.996909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.996909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.723929 (E_RNA) where: Base-Base interactions energy: -266.595 where: short stacking energy: -100.924 Base-Backbone interact. energy: 0.698 local terms energy: -85.827146 where: bonds (distance) C4'-P energy: -5.337 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 10.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -509.484907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.484907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.054710 (E_RNA) where: Base-Base interactions energy: -373.363 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.218 local terms energy: -136.473435 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -32.290 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: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -484.472362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.643657 (E_RNA) where: Base-Base interactions energy: -362.141 where: short stacking energy: -132.028 Base-Backbone interact. energy: -1.854 local terms energy: -129.648609 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -441.533695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.533695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.972784 (E_RNA) where: Base-Base interactions energy: -318.128 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.137 local terms energy: -125.707427 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -30.167 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -512.007032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.007032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.514160 (E_RNA) where: Base-Base interactions energy: -383.472 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.003 local terms energy: -134.038960 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -410.471075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.471075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.949967 (E_RNA) where: Base-Base interactions energy: -299.433 where: short stacking energy: -102.316 Base-Backbone interact. energy: -0.875 local terms energy: -113.641679 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -488.923211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.923211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.817964 (E_RNA) where: Base-Base interactions energy: -359.691 where: short stacking energy: -129.350 Base-Backbone interact. energy: -0.346 local terms energy: -137.780447 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 8.895 (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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -389.599353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.599353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.248153 (E_RNA) where: Base-Base interactions energy: -281.584 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.460 local terms energy: -115.203625 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -456.870820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.369525 (E_RNA) where: Base-Base interactions energy: -334.472 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.228 local terms energy: -128.492977 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -396.871517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.871517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.878415 (E_RNA) where: Base-Base interactions energy: -297.891 where: short stacking energy: -112.551 Base-Backbone interact. energy: -1.324 local terms energy: -111.663003 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 14.007 (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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -423.012108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.012108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.092702 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.166 local terms energy: -113.256652 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 10.081 (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: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -491.872047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.872047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348374 (E_RNA) where: Base-Base interactions energy: -360.967 where: short stacking energy: -127.034 Base-Backbone interact. energy: -1.288 local terms energy: -140.094066 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -501.768112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.768112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.553628 (E_RNA) where: Base-Base interactions energy: -361.873 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.285 local terms energy: -143.395739 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 3.786 (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: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -510.081618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.081618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.819909 (E_RNA) where: Base-Base interactions energy: -384.151 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.082 local terms energy: -129.587666 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -452.113391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.113391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.353308 (E_RNA) where: Base-Base interactions energy: -334.743 where: short stacking energy: -124.726 Base-Backbone interact. energy: -1.005 local terms energy: -122.605440 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -497.660948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.660948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739908 (E_RNA) where: Base-Base interactions energy: -359.836 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.612 local terms energy: -147.291202 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 10.079 (S_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: 10 Temperature: 1.150000 Total energy: -366.509764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.509764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.677962 (E_RNA) where: Base-Base interactions energy: -269.549 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.160 local terms energy: -107.968345 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -490.986215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.986215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.136523 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.300 local terms energy: -133.528097 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -401.471840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.471840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.315793 (E_RNA) where: Base-Base interactions energy: -306.391 where: short stacking energy: -116.591 Base-Backbone interact. energy: 1.408 local terms energy: -103.332713 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 6.844 (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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -449.769302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.769302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.351766 (E_RNA) where: Base-Base interactions energy: -344.218 where: short stacking energy: -124.643 Base-Backbone interact. energy: 0.644 local terms energy: -112.778230 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 6.582 (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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -402.400837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.400837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.211665 (E_RNA) where: Base-Base interactions energy: -304.728 where: short stacking energy: -111.983 Base-Backbone interact. energy: 0.525 local terms energy: -110.008755 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -497.006289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.006289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.274342 (E_RNA) where: Base-Base interactions energy: -367.329 where: short stacking energy: -122.900 Base-Backbone interact. energy: -1.724 local terms energy: -136.221355 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -512.272704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.272704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.502168 (E_RNA) where: Base-Base interactions energy: -380.820 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.266 local terms energy: -133.453248 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -516.840033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.840033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678974 (E_RNA) where: Base-Base interactions energy: -376.864 where: short stacking energy: -145.348 Base-Backbone interact. energy: 0.794 local terms energy: -143.609006 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -44.276 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: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -504.249702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.397478 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.221 local terms energy: -148.700762 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -459.385479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.385479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.823102 (E_RNA) where: Base-Base interactions energy: -339.129 where: short stacking energy: -110.665 Base-Backbone interact. energy: 0.058 local terms energy: -122.751429 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -29.462 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -474.362146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.362146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.888007 (E_RNA) where: Base-Base interactions energy: -361.989 where: short stacking energy: -126.298 Base-Backbone interact. energy: -1.298 local terms energy: -122.474723 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -347.051803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.481999 (E_RNA) where: Base-Base interactions energy: -269.401 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.967 local terms energy: -87.113914 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -487.988362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.840079 (E_RNA) where: Base-Base interactions energy: -366.747 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.930 local terms energy: -125.162203 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 4.852 (S_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: 11 Temperature: 1.300000 Total energy: -374.495539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.495539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.008415 (E_RNA) where: Base-Base interactions energy: -289.092 where: short stacking energy: -100.602 Base-Backbone interact. energy: -0.433 local terms energy: -92.483033 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -387.861215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.861215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.401198 (E_RNA) where: Base-Base interactions energy: -276.285 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.948 local terms energy: -121.168192 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 10.540 (S_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: 12 Temperature: 0.900000 Total energy: -525.317019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.317019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.086326 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.464 local terms energy: -145.224035 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -487.735058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.735058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.333550 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.923 local terms energy: -132.735035 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -517.740481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313727 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.059 local terms energy: -144.424942 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -511.817743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.817743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278912 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.013 local terms energy: -133.984847 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -496.978798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.978798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.407666 (E_RNA) where: Base-Base interactions energy: -369.941 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.262 local terms energy: -135.164906 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.960 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -437.361181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.361181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.327769 (E_RNA) where: Base-Base interactions energy: -321.772 where: short stacking energy: -115.506 Base-Backbone interact. energy: 1.662 local terms energy: -121.217719 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -27.752 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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -485.128534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.128534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.758851 (E_RNA) where: Base-Base interactions energy: -378.380 where: short stacking energy: -140.405 Base-Backbone interact. energy: -0.064 local terms energy: -109.314565 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -37.507 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: 12 Temperature: 1.250000 Total energy: -362.516867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.516867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783947 (E_RNA) where: Base-Base interactions energy: -275.777 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.721 local terms energy: -98.286433 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 12.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -474.661236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.661236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.105222 (E_RNA) where: Base-Base interactions energy: -349.742 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.226 local terms energy: -129.137628 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -368.709376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.709376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.848454 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -97.520 Base-Backbone interact. energy: -0.668 local terms energy: -105.016145 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -513.756558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.756558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482924 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -135.602 Base-Backbone interact. energy: -0.259 local terms energy: -143.101238 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -524.158596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.158596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.563762 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.183 local terms energy: -146.050775 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 5.405 (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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -475.020186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.020186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.348038 (E_RNA) where: Base-Base interactions energy: -341.812 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.314 local terms energy: -140.222335 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -34.252 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -513.480431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.480431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.739588 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.027 local terms energy: -136.383975 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -496.612346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.612346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.929544 (E_RNA) where: Base-Base interactions energy: -360.948 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.106 local terms energy: -142.209919 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -503.956695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.827857 (E_RNA) where: Base-Base interactions energy: -368.997 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.271 local terms energy: -138.559991 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -448.137884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.137884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.327668 (E_RNA) where: Base-Base interactions energy: -322.080 where: short stacking energy: -111.974 Base-Backbone interact. energy: 1.800 local terms energy: -132.047949 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -494.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.318827 (E_RNA) where: Base-Base interactions energy: -362.920 where: short stacking energy: -142.815 Base-Backbone interact. energy: -1.226 local terms energy: -138.173150 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 7.439 (S_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: 13 Temperature: 1.300000 Total energy: -355.356736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.356736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.836184 (E_RNA) where: Base-Base interactions energy: -251.378 where: short stacking energy: -89.304 Base-Backbone interact. energy: -0.395 local terms energy: -110.063036 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 6.479 (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: 13 Temperature: 1.350000 Total energy: -327.147300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.147300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.664243 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -93.081 Base-Backbone interact. energy: 2.069 local terms energy: -100.157102 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 13.517 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -535.934157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.934157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.288969 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.305 local terms energy: -153.574387 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -513.506206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429091 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.248 local terms energy: -136.892462 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -36.267 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: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -520.989708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.989708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510624 (E_RNA) where: Base-Base interactions energy: -381.577 where: short stacking energy: -145.111 Base-Backbone interact. energy: -0.015 local terms energy: -142.918507 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 3.521 (S_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: 14 Temperature: 1.050000 Total energy: -467.286886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.286886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.709744 (E_RNA) where: Base-Base interactions energy: -337.206 where: short stacking energy: -122.772 Base-Backbone interact. energy: -0.421 local terms energy: -134.082869 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 4.423 (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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -506.650402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.650402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260470 (E_RNA) where: Base-Base interactions energy: -371.217 where: short stacking energy: -133.477 Base-Backbone interact. energy: -1.116 local terms energy: -135.927037 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.692029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.692029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.544915 (E_RNA) where: Base-Base interactions energy: -351.226 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.793 local terms energy: -124.525934 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 2.853 (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: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -480.697387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.697387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402539 (E_RNA) where: Base-Base interactions energy: -346.140 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.608 local terms energy: -137.654406 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -419.639766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.639766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.746196 (E_RNA) where: Base-Base interactions energy: -322.483 where: short stacking energy: -125.641 Base-Backbone interact. energy: 10.636 local terms energy: -117.899098 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -360.873433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.873433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.787144 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -93.941 Base-Backbone interact. energy: -0.461 local terms energy: -123.610783 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 13.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -347.707713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.707713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.123569 (E_RNA) where: Base-Base interactions energy: -248.813 where: short stacking energy: -81.766 Base-Backbone interact. energy: -0.182 local terms energy: -109.128131 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -528.136291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.136291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.590749 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.553 local terms energy: -154.041965 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 7.454 (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: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -532.327787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.204958 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.434 local terms energy: -137.633345 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -38.444 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -505.672565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.672565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.451487 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.103 local terms energy: -136.427043 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -519.634061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.634061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.186305 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.205 local terms energy: -142.615704 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -461.609321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.609321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.740106 (E_RNA) where: Base-Base interactions energy: -340.797 where: short stacking energy: -109.613 Base-Backbone interact. energy: 0.826 local terms energy: -123.768959 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -485.923039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.923039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.132433 (E_RNA) where: Base-Base interactions energy: -363.106 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.605 local terms energy: -131.422015 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 9.209 (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: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -473.019998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.019998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.371919 (E_RNA) where: Base-Base interactions energy: -351.196 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.401 local terms energy: -131.175256 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -414.501988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.501988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.353215 (E_RNA) where: Base-Base interactions energy: -315.814 where: short stacking energy: -122.158 Base-Backbone interact. energy: 2.199 local terms energy: -105.738087 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 4.851 (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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -369.702656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.702656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.874535 (E_RNA) where: Base-Base interactions energy: -273.901 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.362 local terms energy: -108.611221 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -307.136389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.136389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.340976 (E_RNA) where: Base-Base interactions energy: -228.171 where: short stacking energy: -80.400 Base-Backbone interact. energy: 0.505 local terms energy: -90.675355 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -544.525382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.157783 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.791 local terms energy: -151.899843 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -526.683627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.683627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.630977 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.498 local terms energy: -141.810602 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -522.250099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.250099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.770527 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -136.934 Base-Backbone interact. energy: 0.349 local terms energy: -133.469835 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -488.750946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.750946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.474666 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.095 local terms energy: -138.466356 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -492.818281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.818281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.924464 (E_RNA) where: Base-Base interactions energy: -362.358 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.088 local terms energy: -134.478410 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -39.540 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: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.985238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.985238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.295797 (E_RNA) where: Base-Base interactions energy: -350.852 where: short stacking energy: -128.553 Base-Backbone interact. energy: -0.118 local terms energy: -113.326171 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -417.000231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.000231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.505066 (E_RNA) where: Base-Base interactions energy: -299.520 where: short stacking energy: -105.192 Base-Backbone interact. energy: 0.597 local terms energy: -125.582810 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 7.505 (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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -464.305626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.305626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.364105 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.768 local terms energy: -130.121958 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 4.058 (S_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: 16 Temperature: 1.300000 Total energy: -453.523821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755513 (E_RNA) where: Base-Base interactions energy: -335.819 where: short stacking energy: -114.980 Base-Backbone interact. energy: -2.479 local terms energy: -121.457218 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -311.459365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.459365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.710539 (E_RNA) where: Base-Base interactions energy: -229.512 where: short stacking energy: -82.238 Base-Backbone interact. energy: -0.420 local terms energy: -95.778883 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 14.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -530.567359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.567359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.561692 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.004 local terms energy: -150.205735 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -40.207 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -533.096850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.096850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.633389 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.105 local terms energy: -140.002910 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -512.043961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.094544 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.129 local terms energy: -142.477146 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 5.051 (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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -506.421494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.421494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.198888 (E_RNA) where: Base-Base interactions energy: -376.115 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.556 local terms energy: -134.528509 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -478.919230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.919230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.849936 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.592 local terms energy: -126.099730 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -478.726225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.432561 (E_RNA) where: Base-Base interactions energy: -354.113 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.409 local terms energy: -125.910100 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -447.523534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.523534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470022 (E_RNA) where: Base-Base interactions energy: -326.122 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.141 local terms energy: -124.206114 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -468.915758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.915758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.588823 (E_RNA) where: Base-Base interactions energy: -344.089 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.121 local terms energy: -128.378609 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -469.396720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.396720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.760987 (E_RNA) where: Base-Base interactions energy: -347.878 where: short stacking energy: -122.216 Base-Backbone interact. energy: -1.606 local terms energy: -126.276571 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -329.404783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.404783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.709552 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -88.635 Base-Backbone interact. energy: 1.260 local terms energy: -94.090304 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: 0.738 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 12.305 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -533.621381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.694439 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.682 local terms energy: -146.271224 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -533.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.221943 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.345 local terms energy: -143.633619 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -509.472791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.472791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725875 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -144.675 Base-Backbone interact. energy: 0.023 local terms energy: -144.633471 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -41.183 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: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -502.402123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.402123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.196648 (E_RNA) where: Base-Base interactions energy: -371.061 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.194 local terms energy: -134.942245 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -502.590448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.886510 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -138.169 Base-Backbone interact. energy: 0.709 local terms energy: -128.978651 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -36.183 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: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -481.913910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.913910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.352920 (E_RNA) where: Base-Base interactions energy: -346.103 where: short stacking energy: -125.641 Base-Backbone interact. energy: -0.705 local terms energy: -137.544941 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -37.376 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -446.032758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.032758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.263639 (E_RNA) where: Base-Base interactions energy: -330.904 where: short stacking energy: -117.086 Base-Backbone interact. energy: 0.811 local terms energy: -123.170626 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -463.155901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.155901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661639 (E_RNA) where: Base-Base interactions energy: -342.667 where: short stacking energy: -127.467 Base-Backbone interact. energy: -0.071 local terms energy: -125.922925 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -475.421488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.421488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.481327 (E_RNA) where: Base-Base interactions energy: -365.865 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.904 local terms energy: -108.712298 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -368.353098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.613702 (E_RNA) where: Base-Base interactions energy: -278.161 where: short stacking energy: -111.564 Base-Backbone interact. energy: 1.277 local terms energy: -112.730056 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 21.261 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -536.181885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.181885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.228322 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.165 local terms energy: -148.986431 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 3.046 (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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -524.939579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.939579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.796583 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.079 local terms energy: -137.824603 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -501.995512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.995512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.693369 (E_RNA) where: Base-Base interactions energy: -376.115 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.502 local terms energy: -132.076565 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -522.881220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.881220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.905522 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -138.038 Base-Backbone interact. energy: -0.309 local terms energy: -134.658486 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -507.478314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.478314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.665405 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.167 local terms energy: -137.153431 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -40.178 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: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -494.151530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.151530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.747770 (E_RNA) where: Base-Base interactions energy: -367.957 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.065 local terms energy: -128.726048 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -33.108 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -458.665908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.665908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.655945 (E_RNA) where: Base-Base interactions energy: -345.501 where: short stacking energy: -125.246 Base-Backbone interact. energy: 0.007 local terms energy: -121.162492 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -509.426461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.426461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829217 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.286 local terms energy: -121.416226 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -42.500 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -462.508555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.508555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.186537 (E_RNA) where: Base-Base interactions energy: -349.921 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.171 local terms energy: -118.152178 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -365.982373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.982373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.746302 (E_RNA) where: Base-Base interactions energy: -269.924 where: short stacking energy: -97.735 Base-Backbone interact. energy: -0.709 local terms energy: -111.113040 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 15.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -538.298872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355836 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -142.042 Base-Backbone interact. energy: 1.854 local terms energy: -153.410855 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -41.098 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -539.884475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202661 (E_RNA) where: Base-Base interactions energy: -395.462 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.105 local terms energy: -146.635617 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -518.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467300 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.106 local terms energy: -130.700508 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -512.240915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.240915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.938686 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.830 local terms energy: -137.554832 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -492.555458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.555458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.545593 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.131 local terms energy: -141.344878 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -511.495564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.495564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910452 (E_RNA) where: Base-Base interactions energy: -378.455 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.148 local terms energy: -134.307743 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 1.415 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -506.360769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.360769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.497881 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.959 local terms energy: -119.998507 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -440.974817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.974817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.291829 (E_RNA) where: Base-Base interactions energy: -331.590 where: short stacking energy: -108.967 Base-Backbone interact. energy: -0.453 local terms energy: -118.248573 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 9.317 (S_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: 20 Temperature: 1.300000 Total energy: -390.446732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.446732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.444885 (E_RNA) where: Base-Base interactions energy: -275.926 where: short stacking energy: -103.396 Base-Backbone interact. energy: 0.103 local terms energy: -129.622251 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 14.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -426.994446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.994446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.719249 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -123.295 Base-Backbone interact. energy: -0.262 local terms energy: -114.063029 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -536.589976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.589976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349066 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.184 local terms energy: -139.463718 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.664 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -533.666814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.487311 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.880 local terms energy: -155.538352 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -36.213 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: 21 Temperature: 1.000000 Total energy: -528.084861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.084861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160821 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -144.662 Base-Backbone interact. energy: 0.207 local terms energy: -139.073029 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -511.794915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.794915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.511998 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.303 local terms energy: -141.286549 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -502.698904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.698904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.309377 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -145.143 Base-Backbone interact. energy: -1.301 local terms energy: -127.238076 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 6.610 (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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -501.423325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.216509 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.335 local terms energy: -132.295061 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -513.030359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.030359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.620716 (E_RNA) where: Base-Base interactions energy: -383.597 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.533 local terms energy: -129.490324 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -451.690367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.690367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.761106 (E_RNA) where: Base-Base interactions energy: -334.839 where: short stacking energy: -113.576 Base-Backbone interact. energy: 0.613 local terms energy: -119.534796 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.540 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: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -397.950529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.950529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.673120 (E_RNA) where: Base-Base interactions energy: -295.412 where: short stacking energy: -105.216 Base-Backbone interact. energy: 0.687 local terms energy: -118.947813 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 15.723 (S_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: 21 Temperature: 1.350000 Total energy: -440.037708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.037708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.424862 (E_RNA) where: Base-Base interactions energy: -322.526 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.293 local terms energy: -123.618131 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -543.670411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536187 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -145.657 Base-Backbone interact. energy: 1.355 local terms energy: -144.959545 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -535.987009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.987009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020211 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -150.270 Base-Backbone interact. energy: 0.779 local terms energy: -146.811308 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -38.262 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -520.717380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.717380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293546 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.155 local terms energy: -136.464094 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -36.579 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -519.624388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.624388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.309961 (E_RNA) where: Base-Base interactions energy: -389.454 where: short stacking energy: -136.953 Base-Backbone interact. energy: 1.386 local terms energy: -133.242778 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -504.735899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.739953 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.523 local terms energy: -140.427838 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 5.004 (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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -493.563301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.563301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.844230 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.737 local terms energy: -131.820938 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 7.281 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -523.478116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.478116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.777927 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.350 local terms energy: -130.689613 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -448.307275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.307275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.586572 (E_RNA) where: Base-Base interactions energy: -336.387 where: short stacking energy: -114.837 Base-Backbone interact. energy: 1.536 local terms energy: -115.735411 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -434.300789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.300789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.258197 (E_RNA) where: Base-Base interactions energy: -319.486 where: short stacking energy: -113.761 Base-Backbone interact. energy: -1.179 local terms energy: -119.752041 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -386.836051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.836051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.827296 (E_RNA) where: Base-Base interactions energy: -281.512 where: short stacking energy: -112.872 Base-Backbone interact. energy: 2.007 local terms energy: -118.322742 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 10.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -560.885194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569347 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.226 local terms energy: -153.169608 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -530.782983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.782983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.947314 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.482 local terms energy: -148.925829 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -39.319 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -512.862983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.862983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.755570 (E_RNA) where: Base-Base interactions energy: -374.434 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.454 local terms energy: -140.867617 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -36.041 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -505.209633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.209633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.925543 (E_RNA) where: Base-Base interactions energy: -371.107 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.563 local terms energy: -138.255591 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -495.745134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.745134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.960251 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -130.919 Base-Backbone interact. energy: 1.711 local terms energy: -121.152218 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -35.506 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -532.059463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.059463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895919 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -151.228 Base-Backbone interact. energy: 0.153 local terms energy: -133.144144 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -45.753 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: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -469.777604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.777604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.444144 (E_RNA) where: Base-Base interactions energy: -332.983 where: short stacking energy: -127.106 Base-Backbone interact. energy: -0.524 local terms energy: -144.937310 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -453.892118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.892118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729770 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.078 local terms energy: -122.547612 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -435.787423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.787423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.901507 (E_RNA) where: Base-Base interactions energy: -323.193 where: short stacking energy: -109.530 Base-Backbone interact. energy: 1.584 local terms energy: -117.293026 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -367.858421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.858421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.167988 (E_RNA) where: Base-Base interactions energy: -267.195 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.082 local terms energy: -122.890230 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 22.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -551.500647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.500647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703602 (E_RNA) where: Base-Base interactions energy: -398.165 where: short stacking energy: -145.954 Base-Backbone interact. energy: 0.420 local terms energy: -153.958907 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -540.328650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.328650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667789 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -150.411 Base-Backbone interact. energy: 0.827 local terms energy: -147.161332 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -519.583432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.583432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.642206 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.109 local terms energy: -138.903769 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -42.786 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.030463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.351489 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -142.408 Base-Backbone interact. energy: -0.169 local terms energy: -124.001413 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -37.563 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -547.705944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.222725 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.117 local terms energy: -139.910942 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -484.350708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.350708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.201106 (E_RNA) where: Base-Base interactions energy: -363.870 where: short stacking energy: -131.860 Base-Backbone interact. energy: 4.430 local terms energy: -126.760710 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -458.993747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.993747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.901049 (E_RNA) where: Base-Base interactions energy: -332.118 where: short stacking energy: -127.525 Base-Backbone interact. energy: -0.202 local terms energy: -133.581659 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -450.993594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.559176 (E_RNA) where: Base-Base interactions energy: -320.952 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.633 local terms energy: -136.974299 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -455.478982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.478982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.392446 (E_RNA) where: Base-Base interactions energy: -333.392 where: short stacking energy: -120.947 Base-Backbone interact. energy: 0.274 local terms energy: -130.274423 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -372.140353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.140353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.265457 (E_RNA) where: Base-Base interactions energy: -271.292 where: short stacking energy: -100.236 Base-Backbone interact. energy: -1.450 local terms energy: -111.523247 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 12.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -554.023065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802543 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -149.299 Base-Backbone interact. energy: 0.764 local terms energy: -155.924892 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -38.632 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -534.942555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.942555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826998 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -147.439 Base-Backbone interact. energy: 1.168 local terms energy: -136.242281 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -513.667303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.667303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.487953 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.161 local terms energy: -133.560750 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -562.979935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298930 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -153.187 Base-Backbone interact. energy: 0.726 local terms energy: -153.148967 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -503.346480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.346480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.936631 (E_RNA) where: Base-Base interactions energy: -362.640 where: short stacking energy: -131.206 Base-Backbone interact. energy: -1.220 local terms energy: -143.076644 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -492.754060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.754060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.795545 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -136.170 Base-Backbone interact. energy: 3.639 local terms energy: -132.860567 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -463.601602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.601602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.447483 (E_RNA) where: Base-Base interactions energy: -340.653 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.094 local terms energy: -128.700855 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 5.846 (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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -444.245654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.245654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.392287 (E_RNA) where: Base-Base interactions energy: -326.561 where: short stacking energy: -113.454 Base-Backbone interact. energy: 0.651 local terms energy: -120.482438 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -445.314038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.314038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.896599 (E_RNA) where: Base-Base interactions energy: -330.031 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.457 local terms energy: -119.408506 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -37.852 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -377.512935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.512935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.909252 (E_RNA) where: Base-Base interactions energy: -284.117 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.936 local terms energy: -98.856310 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -552.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.911826 (E_RNA) where: Base-Base interactions energy: -399.016 where: short stacking energy: -147.482 Base-Backbone interact. energy: 0.996 local terms energy: -154.891560 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -538.944900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.944900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936299 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.272 local terms energy: -145.096361 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -553.781523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.781523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118963 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.049 local terms energy: -139.041121 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.337 (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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -520.832442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.832442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.783027 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -132.851 Base-Backbone interact. energy: -0.135 local terms energy: -143.489204 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -504.999253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.999253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576242 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.098 local terms energy: -129.648717 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -38.524 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -488.484865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.413926 (E_RNA) where: Base-Base interactions energy: -357.340 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.148 local terms energy: -135.925132 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -454.709880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.709880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.558833 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -118.907 Base-Backbone interact. energy: 1.593 local terms energy: -116.372790 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -450.162337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.162337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.366997 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.093 local terms energy: -123.789398 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -438.849934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.849934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.084134 (E_RNA) where: Base-Base interactions energy: -331.119 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.266 local terms energy: -113.699056 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -337.248110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.248110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.008357 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -97.561 Base-Backbone interact. energy: -0.020 local terms energy: -97.235593 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 11.760 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -550.081549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.081549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134956 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.143 local terms energy: -150.313520 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -39.901 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -570.920832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.920832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.116993 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.006 local terms energy: -157.226588 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -523.635701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.635701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.716220 (E_RNA) where: Base-Base interactions energy: -391.727 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.341 local terms energy: -132.647708 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 1.081 (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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -517.738225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.738225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456404 (E_RNA) where: Base-Base interactions energy: -390.168 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.302 local terms energy: -129.986135 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -40.120 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -515.404535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.404535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537328 (E_RNA) where: Base-Base interactions energy: -368.381 where: short stacking energy: -138.898 Base-Backbone interact. energy: 1.099 local terms energy: -151.255947 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -511.166769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.543862 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -136.248 Base-Backbone interact. energy: 0.862 local terms energy: -132.312338 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -455.883209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.883209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.000525 (E_RNA) where: Base-Base interactions energy: -338.590 where: short stacking energy: -120.201 Base-Backbone interact. energy: -0.719 local terms energy: -119.691241 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -33.441 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -471.628473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.628473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.009512 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -131.098 Base-Backbone interact. energy: -1.714 local terms energy: -133.327275 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -428.893280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.893280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.375961 (E_RNA) where: Base-Base interactions energy: -310.689 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.088 local terms energy: -125.599433 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -344.627876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.627876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.411340 (E_RNA) where: Base-Base interactions energy: -248.450 where: short stacking energy: -90.260 Base-Backbone interact. energy: 0.488 local terms energy: -109.448738 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 12.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -575.909555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.297321 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -156.935 Base-Backbone interact. energy: 0.111 local terms energy: -158.692289 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -542.376295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.376295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101054 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -148.875 Base-Backbone interact. energy: -1.272 local terms energy: -147.691093 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -532.384615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.384615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.856902 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -144.307 Base-Backbone interact. energy: -1.655 local terms energy: -142.452078 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -516.938328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.938328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119414 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.177 local terms energy: -129.472567 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -518.409493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.409493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570468 (E_RNA) where: Base-Base interactions energy: -381.158 where: short stacking energy: -142.785 Base-Backbone interact. energy: 0.994 local terms energy: -139.406492 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -503.756518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.756518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.505192 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.378 local terms energy: -128.597733 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -471.298070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.298070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.686457 (E_RNA) where: Base-Base interactions energy: -348.760 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.068 local terms energy: -129.857722 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -439.918588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.918588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.087680 (E_RNA) where: Base-Base interactions energy: -332.616 where: short stacking energy: -115.627 Base-Backbone interact. energy: 4.198 local terms energy: -117.669710 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 6.169 (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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -365.962358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.962358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.755077 (E_RNA) where: Base-Base interactions energy: -263.835 where: short stacking energy: -98.348 Base-Backbone interact. energy: 0.100 local terms energy: -108.019419 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 5.793 (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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -412.783405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.783405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.219519 (E_RNA) where: Base-Base interactions energy: -304.461 where: short stacking energy: -111.203 Base-Backbone interact. energy: 0.495 local terms energy: -114.254515 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -587.206223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.206223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299949 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.005 local terms energy: -159.446915 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -544.305796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073373 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.493 local terms energy: -142.765368 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -38.657 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -529.210985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.210985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.042108 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.198 local terms energy: -150.235425 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -35.780 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -521.176013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.176013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.462742 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -142.879 Base-Backbone interact. energy: 1.130 local terms energy: -131.986486 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -37.763 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: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -506.513411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.513411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713350 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.181 local terms energy: -137.401451 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -490.096343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.096343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.050945 (E_RNA) where: Base-Base interactions energy: -355.641 where: short stacking energy: -127.609 Base-Backbone interact. energy: 0.830 local terms energy: -139.239978 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -37.675 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -502.627857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.627857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498399 (E_RNA) where: Base-Base interactions energy: -364.070 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.077 local terms energy: -140.351484 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -452.653135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.653135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.902250 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.273 local terms energy: -122.708553 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -394.621025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.621025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.617010 (E_RNA) where: Base-Base interactions energy: -290.106 where: short stacking energy: -107.028 Base-Backbone interact. energy: -0.321 local terms energy: -111.189697 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -419.510124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.510124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.501208 (E_RNA) where: Base-Base interactions energy: -312.424 where: short stacking energy: -120.832 Base-Backbone interact. energy: 1.456 local terms energy: -116.532869 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -579.542415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802432 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.014 local terms energy: -157.252928 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -542.714288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301796 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -147.462 Base-Backbone interact. energy: 2.082 local terms energy: -141.770752 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -536.267224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.736908 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -144.034 Base-Backbone interact. energy: 1.501 local terms energy: -147.799651 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -38.544 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -523.590982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.590982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838513 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -145.455 Base-Backbone interact. energy: 1.506 local terms energy: -143.336286 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -522.699635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510919 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.077 local terms energy: -138.480519 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.020 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -488.592151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.592151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434912 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -132.807 Base-Backbone interact. energy: 0.162 local terms energy: -130.015200 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 3.843 (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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -475.223016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.223016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.606908 (E_RNA) where: Base-Base interactions energy: -344.459 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.364 local terms energy: -136.783705 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 6.384 (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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -448.101319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.101319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.927482 (E_RNA) where: Base-Base interactions energy: -329.270 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.038 local terms energy: -122.618732 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 3.826 (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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -429.691040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.691040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.775014 (E_RNA) where: Base-Base interactions energy: -332.610 where: short stacking energy: -121.787 Base-Backbone interact. energy: 0.372 local terms energy: -100.536544 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -415.465453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.465453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.084497 (E_RNA) where: Base-Base interactions energy: -307.454 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.354 local terms energy: -113.276500 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 5.619 (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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -587.797711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526811 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.002 local terms energy: -158.591546 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.500 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -537.232177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.872710 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.702 local terms energy: -152.499937 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -530.202845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.202845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963040 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -150.270 Base-Backbone interact. energy: 0.087 local terms energy: -137.905927 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -37.189 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -524.079156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.079156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685809 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.004 local terms energy: -147.872228 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -515.021417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.021417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.999716 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.881 local terms energy: -128.262394 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -488.290620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.300308 (E_RNA) where: Base-Base interactions energy: -360.579 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.507 local terms energy: -134.214460 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -475.462707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.462707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.403234 (E_RNA) where: Base-Base interactions energy: -354.868 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.399 local terms energy: -126.136708 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -433.238981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.238981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926370 (E_RNA) where: Base-Base interactions energy: -310.462 where: short stacking energy: -122.466 Base-Backbone interact. energy: 0.072 local terms energy: -125.536801 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -433.091640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.091640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.710075 (E_RNA) where: Base-Base interactions energy: -318.457 where: short stacking energy: -112.955 Base-Backbone interact. energy: 0.295 local terms energy: -119.548402 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -379.836456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.836456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.706625 (E_RNA) where: Base-Base interactions energy: -283.025 where: short stacking energy: -104.144 Base-Backbone interact. energy: -1.968 local terms energy: -100.712908 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -579.143378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211483 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.045 local terms energy: -162.481424 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -49.715 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -561.189084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.189084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446256 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -152.507 Base-Backbone interact. energy: -1.131 local terms energy: -145.294640 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -537.422634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.422634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583157 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.004 local terms energy: -155.926284 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -520.844234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.844234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.210119 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.190 local terms energy: -142.121797 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -495.748184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.748184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.632445 (E_RNA) where: Base-Base interactions energy: -354.853 where: short stacking energy: -127.497 Base-Backbone interact. energy: -0.288 local terms energy: -146.491501 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -491.046542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.046542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.156026 (E_RNA) where: Base-Base interactions energy: -364.877 where: short stacking energy: -133.671 Base-Backbone interact. energy: 1.862 local terms energy: -130.141112 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -32.190 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -484.369664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.369664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.106687 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -126.652 Base-Backbone interact. energy: -1.086 local terms energy: -130.163709 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -441.549713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.549713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.512853 (E_RNA) where: Base-Base interactions energy: -326.278 where: short stacking energy: -117.714 Base-Backbone interact. energy: -0.052 local terms energy: -118.182971 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -422.047372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.047372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.816926 (E_RNA) where: Base-Base interactions energy: -311.408 where: short stacking energy: -116.031 Base-Backbone interact. energy: 0.766 local terms energy: -122.174755 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 10.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -386.904470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.904470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555639 (E_RNA) where: Base-Base interactions energy: -280.651 where: short stacking energy: -99.321 Base-Backbone interact. energy: 6.630 local terms energy: -120.534529 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 7.651 (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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -589.419201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813397 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.003 local terms energy: -165.293645 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -543.496484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237865 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.335 local terms energy: -148.158548 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -40.561 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -532.560360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.430797 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.232 local terms energy: -144.834816 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -527.227836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.227836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755122 (E_RNA) where: Base-Base interactions energy: -389.465 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.046 local terms energy: -139.244367 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -499.153756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.153756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630060 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.311 local terms energy: -127.595466 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -496.678403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.417716 (E_RNA) where: Base-Base interactions energy: -360.139 where: short stacking energy: -132.363 Base-Backbone interact. energy: 1.006 local terms energy: -139.284950 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.680 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: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -493.398300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.398300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.422503 (E_RNA) where: Base-Base interactions energy: -367.801 where: short stacking energy: -131.538 Base-Backbone interact. energy: 0.603 local terms energy: -127.225162 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -442.011227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.011227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.768268 (E_RNA) where: Base-Base interactions energy: -322.631 where: short stacking energy: -117.031 Base-Backbone interact. energy: 2.107 local terms energy: -128.243878 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 6.757 (S_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: 33 Temperature: 1.300000 Total energy: -425.341274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.341274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457596 (E_RNA) where: Base-Base interactions energy: -302.741 where: short stacking energy: -117.738 Base-Backbone interact. energy: 0.678 local terms energy: -132.395343 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -413.039621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.039621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.697027 (E_RNA) where: Base-Base interactions energy: -322.404 where: short stacking energy: -123.896 Base-Backbone interact. energy: 2.013 local terms energy: -99.305944 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -29.555 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -538.400946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.816367 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -149.380 Base-Backbone interact. energy: 0.203 local terms energy: -143.524326 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -586.145161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.614071 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.034 local terms energy: -164.802743 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -541.584230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.584230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943020 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.092 local terms energy: -146.051490 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -528.152826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.562921 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -143.222 Base-Backbone interact. energy: 3.101 local terms energy: -141.621590 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -40.021 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -501.740560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.202042 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.748 local terms energy: -128.162365 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -493.652609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.524514 (E_RNA) where: Base-Base interactions energy: -355.152 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.115 local terms energy: -139.256991 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -503.282746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.282746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.773268 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.477 local terms energy: -133.860013 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -437.607646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.607646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.535356 (E_RNA) where: Base-Base interactions energy: -328.678 where: short stacking energy: -119.072 Base-Backbone interact. energy: 3.101 local terms energy: -118.958021 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 6.928 (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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -446.943328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.943328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.791698 (E_RNA) where: Base-Base interactions energy: -340.940 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.578 local terms energy: -115.273714 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -433.238927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.238927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.507832 (E_RNA) where: Base-Base interactions energy: -322.474 where: short stacking energy: -115.976 Base-Backbone interact. energy: 0.656 local terms energy: -114.690345 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -536.536131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.712131 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -150.088 Base-Backbone interact. energy: 1.167 local terms energy: -141.886516 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -583.616875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833335 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.240 local terms energy: -155.874384 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -543.327414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.383296 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.087 local terms energy: -155.543365 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -42.063 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -525.173873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.173873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.862259 (E_RNA) where: Base-Base interactions energy: -383.335 where: short stacking energy: -140.680 Base-Backbone interact. energy: -1.769 local terms energy: -143.757312 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -518.578885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.578885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.559404 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -139.521 Base-Backbone interact. energy: 1.051 local terms energy: -144.440869 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -506.804790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.804790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553853 (E_RNA) where: Base-Base interactions energy: -386.403 where: short stacking energy: -145.516 Base-Backbone interact. energy: 0.132 local terms energy: -122.282810 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -469.252063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.863615 (E_RNA) where: Base-Base interactions energy: -344.598 where: short stacking energy: -129.686 Base-Backbone interact. energy: -0.420 local terms energy: -127.845470 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -466.175651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.175651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.193681 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.018 local terms energy: -127.842553 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -414.063240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.063240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.825313 (E_RNA) where: Base-Base interactions energy: -299.818 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.436 local terms energy: -122.570754 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -400.806305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.806305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.770991 (E_RNA) where: Base-Base interactions energy: -291.208 where: short stacking energy: -105.714 Base-Backbone interact. energy: 2.224 local terms energy: -117.786572 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -581.619938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832558 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.250 local terms energy: -163.797147 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -529.389572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.389572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.150644 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -149.027 Base-Backbone interact. energy: 4.903 local terms energy: -149.003346 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -545.834185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.834185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.287187 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -144.376 Base-Backbone interact. energy: 1.366 local terms energy: -144.267303 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -43.555 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -528.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134700 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -138.262 Base-Backbone interact. energy: 0.435 local terms energy: -141.576884 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -39.100 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -514.042840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.042840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.704329 (E_RNA) where: Base-Base interactions energy: -366.924 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.555 local terms energy: -149.225710 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -507.582300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.582300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.333665 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -139.906 Base-Backbone interact. energy: 1.810 local terms energy: -136.472119 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -483.905133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.905133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.343630 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.202 local terms energy: -132.730493 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.428 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -471.541721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.541721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.827034 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -131.094 Base-Backbone interact. energy: -0.834 local terms energy: -121.824813 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 4.285 (S_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: 36 Temperature: 1.300000 Total energy: -439.698493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.698493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.498357 (E_RNA) where: Base-Base interactions energy: -330.730 where: short stacking energy: -113.682 Base-Backbone interact. energy: 0.937 local terms energy: -112.705527 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -419.771876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.771876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.429263 (E_RNA) where: Base-Base interactions energy: -315.698 where: short stacking energy: -115.569 Base-Backbone interact. energy: 7.227 local terms energy: -112.958148 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -589.023267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297471 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.010 local terms energy: -164.299588 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -542.587686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.884081 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.727 local terms energy: -147.694079 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -37.981 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -530.660995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.660995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117903 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.235 local terms energy: -147.781044 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -536.374525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.374525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948189 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -148.842 Base-Backbone interact. energy: -1.101 local terms energy: -143.303125 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -525.617437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.617437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.247357 (E_RNA) where: Base-Base interactions energy: -380.715 where: short stacking energy: -146.612 Base-Backbone interact. energy: 0.343 local terms energy: -146.875257 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -503.967770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446910 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -137.232 Base-Backbone interact. energy: -1.711 local terms energy: -132.369342 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -484.504059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.504059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.754797 (E_RNA) where: Base-Base interactions energy: -355.539 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.056 local terms energy: -133.160166 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -450.408829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.408829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.826982 (E_RNA) where: Base-Base interactions energy: -325.880 where: short stacking energy: -124.318 Base-Backbone interact. energy: 0.556 local terms energy: -129.502542 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 4.418 (S_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: 37 Temperature: 1.300000 Total energy: -468.999628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.999628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.328710 (E_RNA) where: Base-Base interactions energy: -359.770 where: short stacking energy: -128.138 Base-Backbone interact. energy: -1.055 local terms energy: -111.504141 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -396.438442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.438442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.636626 (E_RNA) where: Base-Base interactions energy: -294.082 where: short stacking energy: -102.778 Base-Backbone interact. energy: -0.342 local terms energy: -106.649418 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -546.476400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.476400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.126591 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -146.351 Base-Backbone interact. energy: 0.508 local terms energy: -147.099897 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -40.816 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -575.846270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.846270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168704 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.228 local terms energy: -157.315528 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -550.070396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.070396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426561 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -152.680 Base-Backbone interact. energy: 0.169 local terms energy: -151.556854 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -41.773 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: 38 Temperature: 1.050000 Total energy: -518.943545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.943545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735582 (E_RNA) where: Base-Base interactions energy: -377.474 where: short stacking energy: -137.051 Base-Backbone interact. energy: 0.175 local terms energy: -142.436143 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -528.574075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.574075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010266 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -140.772 Base-Backbone interact. energy: -0.637 local terms energy: -147.049700 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.647 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: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -495.368602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.368602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.113894 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -131.319 Base-Backbone interact. energy: 2.069 local terms energy: -141.958679 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 3.745 (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: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -474.883185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.109570 (E_RNA) where: Base-Base interactions energy: -356.866 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.016 local terms energy: -122.227413 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 4.226 (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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -445.396644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.396644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.174201 (E_RNA) where: Base-Base interactions energy: -327.810 where: short stacking energy: -123.035 Base-Backbone interact. energy: -0.022 local terms energy: -119.342167 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -34.982 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -466.629610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.629610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.473357 (E_RNA) where: Base-Base interactions energy: -336.279 where: short stacking energy: -121.390 Base-Backbone interact. energy: 0.337 local terms energy: -134.530907 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -35.712 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -382.994008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.994008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.026416 (E_RNA) where: Base-Base interactions energy: -282.243 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.610 local terms energy: -113.716027 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -551.360008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.360008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597433 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -142.818 Base-Backbone interact. energy: -2.772 local terms energy: -159.425276 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -41.915 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -592.265707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640545 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.007 local terms energy: -170.655825 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -551.857541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.857541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.123684 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -154.263 Base-Backbone interact. energy: -1.374 local terms energy: -144.234281 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -538.113853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.113853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.477339 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.185 local terms energy: -148.541768 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -504.957525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.957525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.732491 (E_RNA) where: Base-Base interactions energy: -372.149 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.033 local terms energy: -135.550595 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -504.763714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.885011 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -136.517 Base-Backbone interact. energy: -0.472 local terms energy: -140.020285 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -483.969285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.969285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.276798 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -122.996 Base-Backbone interact. energy: -0.591 local terms energy: -130.097579 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.633 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -475.708136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.708136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.383350 (E_RNA) where: Base-Base interactions energy: -344.712 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.193 local terms energy: -132.479141 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -36.242 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -447.334101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.334101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.164971 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -123.303 Base-Backbone interact. energy: 1.719 local terms energy: -114.761142 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -32.238 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -378.699744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.699744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.692306 (E_RNA) where: Base-Base interactions energy: -278.616 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.306 local terms energy: -107.770211 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -593.452703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541658 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.041 local terms energy: -157.121920 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -540.900402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.900402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.295638 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -148.227 Base-Backbone interact. energy: -2.111 local terms energy: -133.065649 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -540.458675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.458675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631844 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.006 local terms energy: -145.456339 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -527.343107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.343107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.836419 (E_RNA) where: Base-Base interactions energy: -380.188 where: short stacking energy: -143.055 Base-Backbone interact. energy: 2.158 local terms energy: -149.805920 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -515.361571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607012 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -135.228 Base-Backbone interact. energy: 0.196 local terms energy: -139.259830 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -495.101785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.101785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.955511 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -132.379 Base-Backbone interact. energy: 0.024 local terms energy: -131.080316 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -479.063247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.063247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.586120 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -125.707 Base-Backbone interact. energy: 0.186 local terms energy: -120.840763 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -496.950743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.950743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.851047 (E_RNA) where: Base-Base interactions energy: -363.928 where: short stacking energy: -131.388 Base-Backbone interact. energy: 1.039 local terms energy: -135.962197 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -455.977054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.059494 (E_RNA) where: Base-Base interactions energy: -328.138 where: short stacking energy: -124.355 Base-Backbone interact. energy: 3.002 local terms energy: -133.922885 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -417.647134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.647134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.585449 (E_RNA) where: Base-Base interactions energy: -302.630 where: short stacking energy: -104.758 Base-Backbone interact. energy: 1.465 local terms energy: -119.420594 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -32.878 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: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -592.260885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741973 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.005 local terms energy: -158.108954 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.594 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -551.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.435615 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.086 local terms energy: -147.611859 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.634 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: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -535.929952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.929952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.394137 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.720 local terms energy: -136.100119 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -40.585 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -526.853945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.853945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.436039 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.089 local terms energy: -148.369074 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -39.738 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: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -500.181804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.181804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833212 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.775 local terms energy: -131.607349 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -33.783 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -494.722181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.722181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.062392 (E_RNA) where: Base-Base interactions energy: -366.313 where: short stacking energy: -130.508 Base-Backbone interact. energy: 5.763 local terms energy: -135.512379 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -36.573 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -482.111494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.111494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.594345 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.300 local terms energy: -117.191339 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 2.483 (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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -471.077052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.077052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307173 (E_RNA) where: Base-Base interactions energy: -336.145 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.827 local terms energy: -138.335163 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -481.310661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.310661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204122 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -126.825 Base-Backbone interact. energy: 0.305 local terms energy: -124.760918 where: bonds (distance) C4'-P energy: -9.054 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -423.396380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.396380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.928081 (E_RNA) where: Base-Base interactions energy: -304.057 where: short stacking energy: -107.965 Base-Backbone interact. energy: -0.383 local terms energy: -125.487913 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -592.392060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.392060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.850842 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.004 local terms energy: -169.582340 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -556.601334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933424 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -145.377 Base-Backbone interact. energy: 0.202 local terms energy: -149.921210 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -532.241827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.241827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949204 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.179 local terms energy: -148.846214 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -530.063380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.063380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.670615 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.440 local terms energy: -128.600397 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -41.332 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -505.681841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.681841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903678 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.380 local terms energy: -128.540707 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -36.898 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -498.676215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618236 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -142.690 Base-Backbone interact. energy: 1.090 local terms energy: -128.661522 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -37.161 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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -485.544436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.544436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.253388 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -131.437 Base-Backbone interact. energy: 0.331 local terms energy: -120.776797 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. 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: -462.723278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.723278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.280803 (E_RNA) where: Base-Base interactions energy: -347.462 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.041 local terms energy: -116.777157 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -433.259741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.259741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.157040 (E_RNA) where: Base-Base interactions energy: -307.568 where: short stacking energy: -108.242 Base-Backbone interact. energy: 3.683 local terms energy: -131.272594 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -25.807 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: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -468.013662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.013662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.653468 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -126.820 Base-Backbone interact. energy: -1.510 local terms energy: -117.955588 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 2.640 (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: 43 Temperature: 0.900000 Total energy: -589.465806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676929 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.124 local terms energy: -165.645288 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -547.855806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.855806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256205 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -155.329 Base-Backbone interact. energy: 0.985 local terms energy: -133.821113 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.496 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -526.220133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.220133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719025 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -146.101 Base-Backbone interact. energy: 1.291 local terms energy: -139.676664 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -505.860148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.860148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.274301 (E_RNA) where: Base-Base interactions energy: -373.873 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.888 local terms energy: -134.513913 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -523.210090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.717761 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.427 local terms energy: -138.279917 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -41.451 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -496.613163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.613163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189326 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -140.778 Base-Backbone interact. energy: 1.133 local terms energy: -126.142171 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -488.064855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.064855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.113483 (E_RNA) where: Base-Base interactions energy: -361.806 where: short stacking energy: -140.366 Base-Backbone interact. energy: 0.259 local terms energy: -127.566749 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -461.562125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.562125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288788 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -124.233 Base-Backbone interact. energy: 2.363 local terms energy: -121.512209 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -413.487441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.487441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.601416 (E_RNA) where: Base-Base interactions energy: -319.159 where: short stacking energy: -103.161 Base-Backbone interact. energy: -0.264 local terms energy: -101.178469 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -470.102089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.102089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.998599 (E_RNA) where: Base-Base interactions energy: -349.259 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.238 local terms energy: -122.501350 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -35.694 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -593.994174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060854 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.002 local terms energy: -165.987147 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -552.522915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174372 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.061 local terms energy: -149.967980 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -40.681 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -525.381396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.381396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957764 (E_RNA) where: Base-Base interactions energy: -384.140 where: short stacking energy: -128.200 Base-Backbone interact. energy: 0.814 local terms energy: -144.630875 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -524.510335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.706090 (E_RNA) where: Base-Base interactions energy: -391.436 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.937 local terms energy: -132.333269 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -516.568056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.568056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.781044 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -135.420 Base-Backbone interact. energy: -1.094 local terms energy: -138.429653 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.571 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: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -493.289602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.038979 (E_RNA) where: Base-Base interactions energy: -355.076 where: short stacking energy: -129.412 Base-Backbone interact. energy: 2.678 local terms energy: -142.641086 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -497.356229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.202724 (E_RNA) where: Base-Base interactions energy: -375.978 where: short stacking energy: -142.729 Base-Backbone interact. energy: 0.534 local terms energy: -122.758338 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -474.187997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.187997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.305197 (E_RNA) where: Base-Base interactions energy: -345.035 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.005 local terms energy: -131.265872 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -37.977 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -476.303050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.303050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.884881 (E_RNA) where: Base-Base interactions energy: -367.946 where: short stacking energy: -135.497 Base-Backbone interact. energy: 0.388 local terms energy: -114.326151 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -387.025019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.025019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.179716 (E_RNA) where: Base-Base interactions energy: -269.646 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.753 local terms energy: -124.147871 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -589.465175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753577 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.361 local terms energy: -161.719898 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.520 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -550.270250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175296 (E_RNA) where: Base-Base interactions energy: -399.734 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.871 local terms energy: -150.569776 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -43.431 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -526.645482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.645482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.063599 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -142.676 Base-Backbone interact. energy: 0.181 local terms energy: -138.758298 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -535.475080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.475080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961019 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.143 local terms energy: -140.672902 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.242 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -511.083556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565854 (E_RNA) where: Base-Base interactions energy: -370.436 where: short stacking energy: -138.249 Base-Backbone interact. energy: 0.336 local terms energy: -143.465835 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -489.488888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.488888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.185845 (E_RNA) where: Base-Base interactions energy: -360.912 where: short stacking energy: -130.929 Base-Backbone interact. energy: 0.010 local terms energy: -129.283272 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -506.355464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.355464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.346299 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -134.746 Base-Backbone interact. energy: 0.338 local terms energy: -128.098069 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -39.768 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -490.921294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.921294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.748058 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -132.633 Base-Backbone interact. energy: 1.056 local terms energy: -125.509865 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -446.496693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.496693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.622778 (E_RNA) where: Base-Base interactions energy: -332.158 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.474 local terms energy: -116.990955 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -354.490624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.490624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.910057 (E_RNA) where: Base-Base interactions energy: -267.620 where: short stacking energy: -97.659 Base-Backbone interact. energy: 0.094 local terms energy: -99.383900 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 12.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -585.209051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.209051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231063 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.013 local terms energy: -155.698471 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -546.652347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802403 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.004 local terms energy: -141.295177 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -548.789706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381284 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -144.283 Base-Backbone interact. energy: 0.357 local terms energy: -146.059179 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -529.632285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.632285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605637 (E_RNA) where: Base-Base interactions energy: -386.014 where: short stacking energy: -140.977 Base-Backbone interact. energy: 0.830 local terms energy: -145.421667 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -524.972591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.972591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.398202 (E_RNA) where: Base-Base interactions energy: -386.304 where: short stacking energy: -142.531 Base-Backbone interact. energy: 2.489 local terms energy: -141.583536 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -520.103162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.103162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.207073 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.357 local terms energy: -149.437526 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -490.543162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.543162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.699071 (E_RNA) where: Base-Base interactions energy: -359.886 where: short stacking energy: -124.411 Base-Backbone interact. energy: 0.883 local terms energy: -133.695986 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -35.710 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -494.232352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.232352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.945912 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.692 local terms energy: -123.566201 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -452.319216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.319216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.257631 (E_RNA) where: Base-Base interactions energy: -329.597 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.024 local terms energy: -129.635981 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -354.850276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.850276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.706188 (E_RNA) where: Base-Base interactions energy: -244.467 where: short stacking energy: -98.979 Base-Backbone interact. energy: 0.237 local terms energy: -126.475413 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 15.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -590.494002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719959 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.000 local terms energy: -161.799235 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -551.242752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316374 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -145.310 Base-Backbone interact. energy: -2.539 local terms energy: -151.996830 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -548.650364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.650364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996496 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.132 local terms energy: -154.879496 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -531.418761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.001710 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -143.413 Base-Backbone interact. energy: -0.937 local terms energy: -137.074957 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -39.433 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -533.100478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.500447 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -136.358 Base-Backbone interact. energy: 0.470 local terms energy: -152.845089 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -516.613191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.613191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.065920 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.500 local terms energy: -146.090944 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -500.690065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.690065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.429259 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.727 local terms energy: -142.826378 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -506.311444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.311444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563471 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.114 local terms energy: -145.902366 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -40.435 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -451.464581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.464581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.042197 (E_RNA) where: Base-Base interactions energy: -330.201 where: short stacking energy: -122.873 Base-Backbone interact. energy: -1.620 local terms energy: -129.221798 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -354.618969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.977468 (E_RNA) where: Base-Base interactions energy: -270.173 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.271 local terms energy: -103.533628 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 19.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -594.942607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.942607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054534 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.003 local terms energy: -163.998344 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -551.300302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.300302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875398 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -153.356 Base-Backbone interact. energy: -1.832 local terms energy: -141.742756 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -531.964653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.226995 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -147.017 Base-Backbone interact. energy: 1.368 local terms energy: -142.871757 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -40.850 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -524.375562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857930 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.073 local terms energy: -145.908572 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -522.401241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.401241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728169 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.335 local terms energy: -142.321686 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -38.899 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -515.611947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.611947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.422065 (E_RNA) where: Base-Base interactions energy: -383.104 where: short stacking energy: -139.173 Base-Backbone interact. energy: 1.308 local terms energy: -135.625969 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -501.224428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.224428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.090758 (E_RNA) where: Base-Base interactions energy: -356.493 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.213 local terms energy: -149.384260 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -479.049797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.049797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.641528 (E_RNA) where: Base-Base interactions energy: -349.960 where: short stacking energy: -125.962 Base-Backbone interact. energy: 3.654 local terms energy: -134.335438 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -460.361925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.361925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.060234 (E_RNA) where: Base-Base interactions energy: -350.847 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.070 local terms energy: -114.143171 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -329.486924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.486924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.240796 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -89.955 Base-Backbone interact. energy: 2.337 local terms energy: -100.085022 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 11.754 (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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -594.719533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.719533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189687 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.054 local terms energy: -165.613894 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.357 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -540.344176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.344176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.952485 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.144 local terms energy: -143.360490 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -40.035 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -548.774736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.774736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.434392 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -145.470 Base-Backbone interact. energy: -1.331 local terms energy: -156.037814 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -43.118 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -528.915459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.915459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813498 (E_RNA) where: Base-Base interactions energy: -385.222 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.044 local terms energy: -144.547066 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -39.107 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -526.989217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.989217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.676685 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -140.435 Base-Backbone interact. energy: 2.461 local terms energy: -144.699714 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -514.778443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.780749 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -138.453 Base-Backbone interact. energy: 0.316 local terms energy: -145.659133 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -502.328456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.328456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.533237 (E_RNA) where: Base-Base interactions energy: -372.716 where: short stacking energy: -132.819 Base-Backbone interact. energy: 1.310 local terms energy: -134.126799 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -37.556 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: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -476.713713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.713713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955949 (E_RNA) where: Base-Base interactions energy: -345.814 where: short stacking energy: -120.538 Base-Backbone interact. energy: -0.157 local terms energy: -133.984956 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -462.107058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.107058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.544536 (E_RNA) where: Base-Base interactions energy: -346.773 where: short stacking energy: -125.816 Base-Backbone interact. energy: -0.069 local terms energy: -116.702708 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -323.075251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.075251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.339113 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -86.349 Base-Backbone interact. energy: 2.429 local terms energy: -96.887069 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 13.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -600.799795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.799795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153436 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -163.493 Base-Backbone interact. energy: 0.169 local terms energy: -165.386742 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -545.044661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.044661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137267 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.413 local terms energy: -156.394097 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -538.763973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.763973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.431772 (E_RNA) where: Base-Base interactions energy: -396.363 where: short stacking energy: -146.388 Base-Backbone interact. energy: 1.211 local terms energy: -144.279015 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -40.080 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: 50 Temperature: 1.050000 Total energy: -551.089450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.622177 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.890 local terms energy: -149.880118 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -528.765263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.765263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.989021 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -145.933 Base-Backbone interact. energy: 0.258 local terms energy: -141.852102 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -510.511807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523522 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.486 local terms energy: -138.554631 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -480.822456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.822456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455121 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.190 local terms energy: -137.354835 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -36.617 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -495.816273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.816273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.280978 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -140.159 Base-Backbone interact. energy: -1.095 local terms energy: -131.095142 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -328.506551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.506551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.670721 (E_RNA) where: Base-Base interactions energy: -247.300 where: short stacking energy: -80.786 Base-Backbone interact. energy: 7.051 local terms energy: -102.942924 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 14.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -445.258877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.258877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.572365 (E_RNA) where: Base-Base interactions energy: -327.492 where: short stacking energy: -125.382 Base-Backbone interact. energy: 5.242 local terms energy: -127.322562 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -598.864517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.957140 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.045 local terms energy: -170.274301 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -551.282723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577990 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -148.127 Base-Backbone interact. energy: -1.038 local terms energy: -148.152523 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -533.937645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.328825 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.319 local terms energy: -131.032410 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -531.243941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888663 (E_RNA) where: Base-Base interactions energy: -385.656 where: short stacking energy: -146.604 Base-Backbone interact. energy: 0.653 local terms energy: -146.885741 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -523.715260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.165140 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -146.146 Base-Backbone interact. energy: -1.094 local terms energy: -139.423471 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -41.897 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -503.175824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.202660 (E_RNA) where: Base-Base interactions energy: -365.232 where: short stacking energy: -131.265 Base-Backbone interact. energy: 0.502 local terms energy: -139.473042 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -508.879389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.879389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.675609 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.873 local terms energy: -146.473250 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -501.772774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.772774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.415189 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -134.093 Base-Backbone interact. energy: 0.051 local terms energy: -129.998978 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -351.310728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.310728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.468588 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -100.463 Base-Backbone interact. energy: 3.693 local terms energy: -104.000499 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 16.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -459.586275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.398659 (E_RNA) where: Base-Base interactions energy: -328.321 where: short stacking energy: -125.236 Base-Backbone interact. energy: -1.332 local terms energy: -133.746070 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -590.773146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.773146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042561 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.005 local terms energy: -161.449389 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -556.275312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611946 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.927 local terms energy: -147.758253 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -530.499086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.499086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.829877 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.263 local terms energy: -140.009084 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 1.331 (S_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: 52 Temperature: 1.050000 Total energy: -525.334057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.334057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939268 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.910 local terms energy: -137.697159 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -505.326218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.326218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.804803 (E_RNA) where: Base-Base interactions energy: -362.612 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.102 local terms energy: -143.091520 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -513.844127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.844127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248911 (E_RNA) where: Base-Base interactions energy: -366.302 where: short stacking energy: -138.496 Base-Backbone interact. energy: 0.170 local terms energy: -149.117360 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -42.868 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: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -500.161715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.161715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244270 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.156 local terms energy: -122.356180 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -492.888814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.888814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.013156 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.195 local terms energy: -128.822382 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -40.714 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -458.337293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.337293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862604 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -127.817 Base-Backbone interact. energy: -2.787 local terms energy: -121.461225 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -37.607 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -336.000005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.000005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.380843 (E_RNA) where: Base-Base interactions energy: -236.035 where: short stacking energy: -87.486 Base-Backbone interact. energy: -0.673 local terms energy: -118.672785 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 19.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -600.694261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.694261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.799618 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.042 local terms energy: -174.122674 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -542.171049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.171049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925450 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.270 local terms energy: -149.540434 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -547.309825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.309825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.135699 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.391 local terms energy: -142.962326 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -507.937580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.661622 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.329 local terms energy: -139.961413 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -36.206 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -519.944281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.944281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.416655 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -144.278 Base-Backbone interact. energy: 2.485 local terms energy: -133.041995 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -506.890171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.890171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381091 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -139.280 Base-Backbone interact. energy: 1.872 local terms energy: -138.063887 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -510.855779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.855779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.407487 (E_RNA) where: Base-Base interactions energy: -371.969 where: short stacking energy: -131.348 Base-Backbone interact. energy: 1.221 local terms energy: -143.660388 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -482.119267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.119267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.078542 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -132.316 Base-Backbone interact. energy: 6.020 local terms energy: -125.019088 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -478.460138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.460138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.592695 (E_RNA) where: Base-Base interactions energy: -358.758 where: short stacking energy: -134.554 Base-Backbone interact. energy: 0.449 local terms energy: -123.283638 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 3.133 (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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -296.267146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.267146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.955862 (E_RNA) where: Base-Base interactions energy: -209.552 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.874 local terms energy: -96.530112 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -593.817395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147555 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.001 local terms energy: -161.796091 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -536.013646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.013646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.067090 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.250 local terms energy: -142.143597 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 2.053 (S_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: 54 Temperature: 1.000000 Total energy: -535.990428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.990428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.438652 (E_RNA) where: Base-Base interactions energy: -388.941 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.173 local terms energy: -147.324741 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -41.554 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -513.977377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.735557 (E_RNA) where: Base-Base interactions energy: -385.411 where: short stacking energy: -141.167 Base-Backbone interact. energy: 6.226 local terms energy: -138.551087 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -39.575 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -527.795582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.795582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.455236 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -137.334 Base-Backbone interact. energy: -1.189 local terms energy: -142.708583 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -37.214 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -511.588503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.588503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.754067 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.483 local terms energy: -138.997688 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -500.808470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.808470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.322670 (E_RNA) where: Base-Base interactions energy: -370.436 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.648 local terms energy: -132.239520 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -492.515661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.515661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110546 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -124.557 Base-Backbone interact. energy: -1.367 local terms energy: -135.373027 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -461.412829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.412829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.048899 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -136.889 Base-Backbone interact. energy: 0.474 local terms energy: -107.615339 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -34.388 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: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -315.101220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.101220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.386359 (E_RNA) where: Base-Base interactions energy: -220.753 where: short stacking energy: -78.096 Base-Backbone interact. energy: -0.453 local terms energy: -107.179844 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 13.285 (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: 55 Temperature: 0.900000 Total energy: -593.765646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.765646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919480 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.000 local terms energy: -164.545804 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -556.671774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116877 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -144.025 Base-Backbone interact. energy: -1.115 local terms energy: -154.369894 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -532.651788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.651788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.635444 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.159 local terms energy: -135.339080 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -525.389033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.389033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024751 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -140.729 Base-Backbone interact. energy: 0.349 local terms energy: -149.285192 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -39.702 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -528.441610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.441610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.526235 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -150.359 Base-Backbone interact. energy: 0.018 local terms energy: -129.319920 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -515.017579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.017579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837548 (E_RNA) where: Base-Base interactions energy: -377.160 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.960 local terms energy: -139.717533 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.866 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: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -509.238330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.238330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289359 (E_RNA) where: Base-Base interactions energy: -368.522 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.058 local terms energy: -143.485118 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -494.118223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.118223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376803 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.739 local terms energy: -117.022585 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 1.259 (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: 55 Temperature: 1.300000 Total energy: -468.482062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.482062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.952105 (E_RNA) where: Base-Base interactions energy: -363.346 where: short stacking energy: -128.606 Base-Backbone interact. energy: 0.239 local terms energy: -106.845359 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -34.152 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -300.342485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.342485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.519342 (E_RNA) where: Base-Base interactions energy: -228.431 where: short stacking energy: -66.390 Base-Backbone interact. energy: -0.316 local terms energy: -86.772804 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 15.177 (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: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -561.257900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.257900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.661200 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.071 local terms energy: -150.612643 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -42.187 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -587.844038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.844038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166902 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.279 local terms energy: -164.828030 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -524.860942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.860942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866436 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.286 local terms energy: -143.531599 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -531.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.539511 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -148.153 Base-Backbone interact. energy: 2.650 local terms energy: -151.683975 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -39.672 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -531.276973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.276973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.962074 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -142.339 Base-Backbone interact. energy: 1.332 local terms energy: -153.005168 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -508.740440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.740440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361438 (E_RNA) where: Base-Base interactions energy: -371.655 where: short stacking energy: -135.128 Base-Backbone interact. energy: -0.786 local terms energy: -140.919969 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 4.621 (S_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: 56 Temperature: 1.200000 Total energy: -506.124112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.124112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.605019 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.457 local terms energy: -124.513823 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -41.092 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -489.606363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.606363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.792575 (E_RNA) where: Base-Base interactions energy: -367.969 where: short stacking energy: -135.203 Base-Backbone interact. energy: 2.102 local terms energy: -124.925588 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -459.346268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.346268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.682166 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.032 local terms energy: -115.740120 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 1.336 (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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -317.301848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.301848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.088240 (E_RNA) where: Base-Base interactions energy: -224.503 where: short stacking energy: -80.817 Base-Backbone interact. energy: 2.541 local terms energy: -109.126039 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 13.786 (S_DIST_RNA) chem. 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: -561.567528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853543 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.018 local terms energy: -158.072687 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -43.176 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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -576.120764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.645100 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.330 local terms energy: -163.816358 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -46.876 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -537.638208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558503 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -137.098 Base-Backbone interact. energy: 0.609 local terms energy: -144.533322 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -537.098487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.098487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.366083 (E_RNA) where: Base-Base interactions energy: -391.274 where: short stacking energy: -146.657 Base-Backbone interact. energy: 0.894 local terms energy: -146.985772 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -521.762714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.762714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.925009 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -145.052 Base-Backbone interact. energy: 1.052 local terms energy: -152.574198 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -38.453 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -506.652797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.652797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276969 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.676 local terms energy: -132.037391 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.184 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -504.167696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982879 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -135.510 Base-Backbone interact. energy: 1.652 local terms energy: -132.020620 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -488.423195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.423195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.859398 (E_RNA) where: Base-Base interactions energy: -359.065 where: short stacking energy: -125.029 Base-Backbone interact. energy: -1.132 local terms energy: -131.662590 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -36.949 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -486.152579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.152579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.091806 (E_RNA) where: Base-Base interactions energy: -353.073 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.405 local terms energy: -133.613804 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -39.734 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -320.357754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.357754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.993911 (E_RNA) where: Base-Base interactions energy: -218.702 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.834 local terms energy: -112.457692 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 11.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -583.480202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.480202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.790130 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.159 local terms energy: -155.587539 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -567.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883768 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.076 local terms energy: -154.955580 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -43.194 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: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -542.925650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.925650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765147 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -147.428 Base-Backbone interact. energy: 0.054 local terms energy: -156.344515 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -39.015 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -527.225338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.371715 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -136.025 Base-Backbone interact. energy: 0.310 local terms energy: -145.216407 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -522.143883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.143883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.592244 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.338 local terms energy: -142.408819 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -40.027 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -516.282024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.282024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344069 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -142.935 Base-Backbone interact. energy: 3.922 local terms energy: -135.184508 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -39.775 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -514.024110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.024110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.986653 (E_RNA) where: Base-Base interactions energy: -389.278 where: short stacking energy: -138.433 Base-Backbone interact. energy: 2.144 local terms energy: -127.852462 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -502.675795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819205 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.472 local terms energy: -135.142300 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -467.120767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.120767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.127487 (E_RNA) where: Base-Base interactions energy: -343.314 where: short stacking energy: -130.964 Base-Backbone interact. energy: 0.110 local terms energy: -125.923508 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -37.073 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -300.512035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.512035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.301840 (E_RNA) where: Base-Base interactions energy: -215.849 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.786 local terms energy: -91.666379 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 7.790 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -589.599276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.599276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894308 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.002 local terms energy: -160.445175 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -49.161 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -549.170922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480313 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -150.707 Base-Backbone interact. energy: 1.255 local terms energy: -147.912675 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -542.199930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690257 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.744 local terms energy: -147.801599 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -521.495567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.495567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.462943 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -146.551 Base-Backbone interact. energy: 1.446 local terms energy: -127.279441 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -36.975 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: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -512.929111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.929111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056156 (E_RNA) where: Base-Base interactions energy: -379.488 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.498 local terms energy: -134.069646 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -531.824466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.824466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.424686 (E_RNA) where: Base-Base interactions energy: -388.989 where: short stacking energy: -133.078 Base-Backbone interact. energy: 3.547 local terms energy: -146.983010 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -39.518 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -498.066458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.066458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.978537 (E_RNA) where: Base-Base interactions energy: -371.187 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.094 local terms energy: -128.697420 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -497.718986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.718986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.320751 (E_RNA) where: Base-Base interactions energy: -363.345 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.921 local terms energy: -135.054340 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -485.434797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.434797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474545 (E_RNA) where: Base-Base interactions energy: -359.763 where: short stacking energy: -131.628 Base-Backbone interact. energy: 1.846 local terms energy: -128.558013 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -325.052917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.052917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.076882 (E_RNA) where: Base-Base interactions energy: -234.614 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.639 local terms energy: -107.823668 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 18.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -588.592801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066213 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.006 local terms energy: -163.871000 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -553.662904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.662904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101882 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -150.821 Base-Backbone interact. energy: 0.219 local terms energy: -152.704296 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -544.236431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.504596 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -139.998 Base-Backbone interact. energy: 1.755 local terms energy: -146.464362 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -42.884 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -527.059294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.059294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.951894 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -143.162 Base-Backbone interact. energy: 2.039 local terms energy: -142.740730 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -42.073 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -523.651457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.651457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411058 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.987 local terms energy: -136.602999 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -38.236 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -510.784011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.784011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.879336 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.200 local terms energy: -135.433488 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -508.426931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.739526 (E_RNA) where: Base-Base interactions energy: -374.373 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.540 local terms energy: -134.826570 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -508.669614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.669614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.136133 (E_RNA) where: Base-Base interactions energy: -380.013 where: short stacking energy: -141.620 Base-Backbone interact. energy: 3.414 local terms energy: -133.537405 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.664 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -457.033551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.033551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.386390 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.010 local terms energy: -122.603958 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -325.663982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.663982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.252238 (E_RNA) where: Base-Base interactions energy: -236.018 where: short stacking energy: -86.837 Base-Backbone interact. energy: -1.582 local terms energy: -104.652320 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -597.466016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.466016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609338 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.002 local terms energy: -162.787431 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.714 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: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -547.941901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.941901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.370351 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.702 local terms energy: -147.103794 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -542.844796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.370746 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.346 local terms energy: -145.411654 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.164 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -539.572406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240847 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.255 local terms energy: -145.354732 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -40.223 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -509.852444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.852444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845678 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -138.830 Base-Backbone interact. energy: 0.558 local terms energy: -147.569984 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 5.993 (S_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: 61 Temperature: 1.150000 Total energy: -512.629541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.629541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.551179 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -141.837 Base-Backbone interact. energy: 1.996 local terms energy: -128.020478 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.580 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -508.103323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.103323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.744592 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -135.336 Base-Backbone interact. energy: -0.539 local terms energy: -133.146993 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -504.875067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.875067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490111 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -125.158 Base-Backbone interact. energy: -1.097 local terms energy: -128.485386 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -467.893101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.893101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.564167 (E_RNA) where: Base-Base interactions energy: -359.164 where: short stacking energy: -134.050 Base-Backbone interact. energy: 0.399 local terms energy: -111.798255 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -322.889382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.889382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.227711 (E_RNA) where: Base-Base interactions energy: -243.229 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.428 local terms energy: -89.570285 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 10.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -600.477087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.477087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.738331 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.001 local terms energy: -172.996011 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -563.153694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745006 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.632 local terms energy: -159.553563 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -538.575018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.983102 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -142.389 Base-Backbone interact. energy: 3.375 local terms energy: -148.927952 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -40.936 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -519.055857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.055857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.508823 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.570 local terms energy: -138.857068 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -519.446609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.446609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.254750 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -147.007 Base-Backbone interact. energy: 0.720 local terms energy: -140.691574 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -513.226148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.226148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.205507 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -139.933 Base-Backbone interact. energy: -0.721 local terms energy: -129.264547 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -496.632638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.632638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.188366 (E_RNA) where: Base-Base interactions energy: -365.363 where: short stacking energy: -128.645 Base-Backbone interact. energy: -0.428 local terms energy: -132.398129 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -38.357 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -499.679214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.679214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358524 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.084 local terms energy: -130.814100 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -37.118 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -475.420687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.420687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.843643 (E_RNA) where: Base-Base interactions energy: -350.677 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.009 local terms energy: -126.157777 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -356.033753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.033753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.552472 (E_RNA) where: Base-Base interactions energy: -263.275 where: short stacking energy: -98.358 Base-Backbone interact. energy: 0.495 local terms energy: -106.772225 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 13.519 (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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -591.690693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901176 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.012 local terms energy: -161.973226 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -49.388 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -555.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065946 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -152.673 Base-Backbone interact. energy: 1.913 local terms energy: -157.314975 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -544.107479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782862 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -142.582 Base-Backbone interact. energy: 0.795 local terms energy: -149.772938 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -529.191379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.191379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.979292 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.560 local terms energy: -141.194971 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -39.885 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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -516.998036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.998036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.281616 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -138.643 Base-Backbone interact. energy: 0.980 local terms energy: -142.082296 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.284 (S_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: 63 Temperature: 1.150000 Total energy: -495.480276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.146230 (E_RNA) where: Base-Base interactions energy: -366.674 where: short stacking energy: -135.560 Base-Backbone interact. energy: 3.675 local terms energy: -135.147062 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -504.093678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.093678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.028243 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -140.806 Base-Backbone interact. energy: -1.114 local terms energy: -132.124906 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -513.433944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.433944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.388773 (E_RNA) where: Base-Base interactions energy: -380.934 where: short stacking energy: -136.363 Base-Backbone interact. energy: 0.067 local terms energy: -133.521650 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -41.642 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -466.180205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.180205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.462749 (E_RNA) where: Base-Base interactions energy: -351.334 where: short stacking energy: -123.784 Base-Backbone interact. energy: 5.913 local terms energy: -122.041958 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -34.199 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -375.648941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.648941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557420 (E_RNA) where: Base-Base interactions energy: -263.339 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.454 local terms energy: -121.764604 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 9.908 (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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -565.463670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.463670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.549541 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.175 local terms energy: -143.793443 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -43.734 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: 64 Temperature: 0.950000 Total energy: -589.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261876 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.001 local terms energy: -159.047807 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -535.334373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.751968 (E_RNA) where: Base-Base interactions energy: -391.026 where: short stacking energy: -144.416 Base-Backbone interact. energy: 0.652 local terms energy: -146.377752 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -527.860754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.860754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.961134 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.351 local terms energy: -148.076202 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -508.688099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.688099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.050746 (E_RNA) where: Base-Base interactions energy: -369.747 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.390 local terms energy: -139.914412 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -515.978335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.978335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.248837 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -140.664 Base-Backbone interact. energy: 0.732 local terms energy: -133.898465 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -38.998 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: 64 Temperature: 1.200000 Total energy: -499.075928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.075928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.577232 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -132.169 Base-Backbone interact. energy: 0.557 local terms energy: -136.571664 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -473.435387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.435387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.145593 (E_RNA) where: Base-Base interactions energy: -346.053 where: short stacking energy: -123.082 Base-Backbone interact. energy: 0.383 local terms energy: -133.475027 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -468.819921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.819921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.934598 (E_RNA) where: Base-Base interactions energy: -334.440 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.854 local terms energy: -136.640391 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -40.380 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -352.434257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.434257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.331736 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -98.483 Base-Backbone interact. energy: -0.748 local terms energy: -113.129536 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -553.565714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.565714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976954 (E_RNA) where: Base-Base interactions energy: -405.180 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.543 local terms energy: -148.253090 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -589.461988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.461988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554328 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.001 local terms energy: -162.949837 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -530.011404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.011404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359876 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.408 local terms energy: -143.207256 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -527.498441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.498441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.465827 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -137.550 Base-Backbone interact. energy: 0.759 local terms energy: -150.775486 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 2.967 (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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -511.941054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.941054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.054121 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -139.666 Base-Backbone interact. energy: 0.863 local terms energy: -133.707351 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -504.860322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415098 (E_RNA) where: Base-Base interactions energy: -374.391 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.473 local terms energy: -131.551628 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.555 (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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -498.600541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999104 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.413 local terms energy: -124.324463 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.000 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -454.115093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.115093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.017227 (E_RNA) where: Base-Base interactions energy: -346.138 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.053 local terms energy: -111.825696 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 3.902 (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: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -491.078519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.078519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.791233 (E_RNA) where: Base-Base interactions energy: -370.355 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.248 local terms energy: -121.188329 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -383.546154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.546154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.489823 (E_RNA) where: Base-Base interactions energy: -279.827 where: short stacking energy: -104.590 Base-Backbone interact. energy: -0.464 local terms energy: -109.198806 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -596.851363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.046606 (E_RNA) where: Base-Base interactions energy: -429.676 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.004 local terms energy: -167.365945 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -555.346434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.346434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.781456 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.434 local terms energy: -153.696319 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -41.926 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: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -534.041227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.041227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626907 (E_RNA) where: Base-Base interactions energy: -387.139 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.699 local terms energy: -150.788773 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -520.706686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.706686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.642463 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.609 local terms energy: -140.474985 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -37.250 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -521.875659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.875659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471856 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.246 local terms energy: -131.949182 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -514.277035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.277035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.697637 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -137.143 Base-Backbone interact. energy: -0.586 local terms energy: -134.959562 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -498.910836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.910836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.989280 (E_RNA) where: Base-Base interactions energy: -358.962 where: short stacking energy: -133.791 Base-Backbone interact. energy: 0.749 local terms energy: -144.776478 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 4.078 (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: 66 Temperature: 1.250000 Total energy: -485.600089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.428824 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -136.568 Base-Backbone interact. energy: 0.142 local terms energy: -134.834856 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.101 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -480.957004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.957004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.184201 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -125.764 Base-Backbone interact. energy: 0.634 local terms energy: -132.976487 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -39.369 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -383.726553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.726553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.051030 (E_RNA) where: Base-Base interactions energy: -289.835 where: short stacking energy: -105.497 Base-Backbone interact. energy: 3.062 local terms energy: -103.277948 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -590.177988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496545 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.122 local terms energy: -166.801361 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -558.651790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.651790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915609 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -152.063 Base-Backbone interact. energy: -1.467 local terms energy: -149.312194 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -543.938801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.938801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778040 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.390 local terms energy: -154.768816 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -40.572 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -537.378362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.378362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.192812 (E_RNA) where: Base-Base interactions energy: -396.492 where: short stacking energy: -141.074 Base-Backbone interact. energy: -1.056 local terms energy: -140.645439 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -36.273 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -512.716847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.716847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.239558 (E_RNA) where: Base-Base interactions energy: -377.150 where: short stacking energy: -143.282 Base-Backbone interact. energy: -0.293 local terms energy: -136.797091 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -503.850403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.850403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.177541 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -135.840 Base-Backbone interact. energy: 2.385 local terms energy: -133.398961 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -40.035 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -499.910286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.944384 (E_RNA) where: Base-Base interactions energy: -367.557 where: short stacking energy: -136.112 Base-Backbone interact. energy: 1.062 local terms energy: -134.449527 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 1.034 (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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -485.781599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.616490 (E_RNA) where: Base-Base interactions energy: -356.444 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.855 local terms energy: -131.316830 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -36.849 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -473.881207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.881207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299833 (E_RNA) where: Base-Base interactions energy: -347.836 where: short stacking energy: -125.458 Base-Backbone interact. energy: 2.501 local terms energy: -133.713356 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -350.553938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.553938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.328480 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -94.415 Base-Backbone interact. energy: -0.906 local terms energy: -117.416703 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 12.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -587.026940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.026940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.079789 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.009 local terms energy: -167.143810 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -547.982602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571878 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.567 local terms energy: -147.825714 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -41.716 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -546.173727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.173727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.563056 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -149.304 Base-Backbone interact. energy: 0.121 local terms energy: -140.922431 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -38.698 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -520.223752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.223752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.138992 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.597 local terms energy: -146.089997 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -509.336144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.174319 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -133.719 Base-Backbone interact. energy: 0.799 local terms energy: -142.121240 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -38.459 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: 68 Temperature: 1.150000 Total energy: -498.725876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.725876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851093 (E_RNA) where: Base-Base interactions energy: -370.420 where: short stacking energy: -136.573 Base-Backbone interact. energy: 0.117 local terms energy: -132.547972 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -513.786582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.786582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.013527 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.609 local terms energy: -138.282848 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -498.097998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.097998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123708 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -130.157 Base-Backbone interact. energy: 1.151 local terms energy: -130.886747 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -41.426 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -467.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.649056 (E_RNA) where: Base-Base interactions energy: -341.770 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.125 local terms energy: -128.753775 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -358.290776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.290776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.337230 (E_RNA) where: Base-Base interactions energy: -250.862 where: short stacking energy: -100.511 Base-Backbone interact. energy: 1.612 local terms energy: -125.087185 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -580.264319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709789 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -156.381539 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -550.067889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.067889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809831 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.017 local terms energy: -139.950855 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -37.823 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -551.597585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241563 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.503 local terms energy: -148.949270 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -506.769759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.769759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553305 (E_RNA) where: Base-Base interactions energy: -364.435 where: short stacking energy: -140.170 Base-Backbone interact. energy: 1.146 local terms energy: -145.264291 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.784 (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: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -517.943675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.469544 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.587 local terms energy: -149.314419 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -517.156055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.156055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370323 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -144.686 Base-Backbone interact. energy: 0.557 local terms energy: -133.972445 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.951 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -504.928205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.928205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608853 (E_RNA) where: Base-Base interactions energy: -371.665 where: short stacking energy: -129.648 Base-Backbone interact. energy: -1.006 local terms energy: -132.937999 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -478.465687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.465687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.457919 (E_RNA) where: Base-Base interactions energy: -358.836 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.582 local terms energy: -121.039922 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -472.121637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.121637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.437068 (E_RNA) where: Base-Base interactions energy: -346.672 where: short stacking energy: -128.900 Base-Backbone interact. energy: 4.298 local terms energy: -131.062997 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -383.329166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.329166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.269963 (E_RNA) where: Base-Base interactions energy: -281.026 where: short stacking energy: -115.625 Base-Backbone interact. energy: 3.562 local terms energy: -116.806303 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -590.962010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251351 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.590 local terms energy: -165.959768 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -562.772499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028157 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -148.864 Base-Backbone interact. energy: 0.138 local terms energy: -148.134487 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -42.783 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -550.645618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.339854 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -147.319 Base-Backbone interact. energy: 0.045 local terms energy: -149.278780 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -502.901151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.901151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.811869 (E_RNA) where: Base-Base interactions energy: -360.752 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.278 local terms energy: -143.782018 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -39.880 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -523.593074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.593074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.409233 (E_RNA) where: Base-Base interactions energy: -382.104 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.064 local terms energy: -142.240803 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -515.137089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.240284 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -135.960 Base-Backbone interact. energy: -1.627 local terms energy: -144.596825 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -37.732 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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -487.494549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.494549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.168604 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -131.637 Base-Backbone interact. energy: 1.171 local terms energy: -129.647662 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -38.621 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -491.741065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.741065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.693892 (E_RNA) where: Base-Base interactions energy: -362.918 where: short stacking energy: -138.681 Base-Backbone interact. energy: 1.309 local terms energy: -132.084799 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -475.798168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.798168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.726367 (E_RNA) where: Base-Base interactions energy: -349.707 where: short stacking energy: -124.722 Base-Backbone interact. energy: 0.550 local terms energy: -128.569442 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -36.223 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -374.631912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.548644 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.273 local terms energy: -125.831491 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 15.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -592.054156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380117 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.009 local terms energy: -162.120372 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -559.668634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.668634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792331 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.790 local terms energy: -157.956978 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -544.875665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.875665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700855 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -148.450 Base-Backbone interact. energy: 0.202 local terms energy: -132.254127 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -39.973 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -520.093278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.093278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.977765 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -135.272 Base-Backbone interact. energy: -0.136 local terms energy: -138.823013 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -508.498268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.498268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.231129 (E_RNA) where: Base-Base interactions energy: -367.408 where: short stacking energy: -135.553 Base-Backbone interact. energy: -0.102 local terms energy: -143.720411 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -504.113422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.113422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.801939 (E_RNA) where: Base-Base interactions energy: -376.201 where: short stacking energy: -135.211 Base-Backbone interact. energy: -0.035 local terms energy: -130.565382 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -494.253716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.253716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844650 (E_RNA) where: Base-Base interactions energy: -362.105 where: short stacking energy: -136.293 Base-Backbone interact. energy: 2.004 local terms energy: -135.744280 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -500.205460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.314682 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.355 local terms energy: -124.887849 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -42.431 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: 71 Temperature: 1.300000 Total energy: -475.898921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.898921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.323047 (E_RNA) where: Base-Base interactions energy: -361.806 where: short stacking energy: -132.690 Base-Backbone interact. energy: -0.345 local terms energy: -117.171396 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.148 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -362.590895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.286678 (E_RNA) where: Base-Base interactions energy: -273.047 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.735 local terms energy: -98.504453 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -559.839567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643698 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -146.203 Base-Backbone interact. energy: 0.758 local terms energy: -154.906189 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -584.894664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.211095 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.054 local terms energy: -158.863460 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.564 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -545.021373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.021373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443097 (E_RNA) where: Base-Base interactions energy: -397.248 where: short stacking energy: -145.465 Base-Backbone interact. energy: 0.342 local terms energy: -150.536943 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -525.161472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.161472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.356108 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.252 local terms energy: -132.465568 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -36.674 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: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -523.371031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.398134 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -142.752 Base-Backbone interact. energy: 2.861 local terms energy: -134.575842 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -520.581862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.991772 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -136.236 Base-Backbone interact. energy: -0.404 local terms energy: -135.422407 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -40.407 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -501.059898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.059898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.239944 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.118 local terms energy: -134.704178 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -479.985652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.985652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.712561 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -134.621 Base-Backbone interact. energy: 1.382 local terms energy: -122.008964 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 3.727 (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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -480.067971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.067971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.351279 (E_RNA) where: Base-Base interactions energy: -348.292 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.943 local terms energy: -134.116932 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -360.384952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.384952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.415304 (E_RNA) where: Base-Base interactions energy: -274.685 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.165 local terms energy: -96.981008 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -563.655463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.655463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384004 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -152.683 Base-Backbone interact. energy: 1.538 local terms energy: -159.420595 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -38.901 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -553.136939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.136939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.437435 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -146.103 Base-Backbone interact. energy: -0.387 local terms energy: -146.651725 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -584.302856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.558389 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.015 local terms energy: -165.218668 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -523.068769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.068769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167177 (E_RNA) where: Base-Base interactions energy: -380.741 where: short stacking energy: -143.409 Base-Backbone interact. energy: 1.009 local terms energy: -144.435504 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -36.356 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -520.820120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.820120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.753628 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.966 local terms energy: -135.862967 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -506.216559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.216559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.852431 (E_RNA) where: Base-Base interactions energy: -373.495 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.220 local terms energy: -133.137453 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -491.096398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.096398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.795562 (E_RNA) where: Base-Base interactions energy: -369.319 where: short stacking energy: -132.717 Base-Backbone interact. energy: 1.017 local terms energy: -123.494043 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -37.630 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -491.897563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.589007 (E_RNA) where: Base-Base interactions energy: -365.679 where: short stacking energy: -134.301 Base-Backbone interact. energy: 1.920 local terms energy: -130.829562 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -489.048794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.048794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.571959 (E_RNA) where: Base-Base interactions energy: -350.800 where: short stacking energy: -129.385 Base-Backbone interact. energy: 0.334 local terms energy: -139.105238 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -38.281 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -352.994254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.994254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.427801 (E_RNA) where: Base-Base interactions energy: -275.143 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.519 local terms energy: -85.765801 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 8.434 (S_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: 74 Temperature: 0.900000 Total energy: -554.250059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649341 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -149.196 Base-Backbone interact. energy: 1.458 local terms energy: -147.944776 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -546.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272599 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.961 local terms energy: -145.810298 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -571.143777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.691932 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.044 local terms energy: -154.885936 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -519.239873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893726 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -149.312 Base-Backbone interact. energy: 1.433 local terms energy: -132.442420 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -508.471726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.471726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379307 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -142.307 Base-Backbone interact. energy: 1.241 local terms energy: -126.940460 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -37.110 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -506.225913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.225913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.245195 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.018 local terms energy: -139.021618 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -495.521767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.521767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.064452 (E_RNA) where: Base-Base interactions energy: -366.977 where: short stacking energy: -130.671 Base-Backbone interact. energy: 0.090 local terms energy: -129.177871 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -37.055 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -485.593811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.593811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.355537 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -131.034 Base-Backbone interact. energy: 0.360 local terms energy: -130.793828 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -494.830658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.830658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.490621 (E_RNA) where: Base-Base interactions energy: -361.511 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.016 local terms energy: -135.962937 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -331.772154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.772154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.289863 (E_RNA) where: Base-Base interactions energy: -235.905 where: short stacking energy: -95.179 Base-Backbone interact. energy: 0.054 local terms energy: -116.439012 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 20.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -562.069698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969668 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -144.875 Base-Backbone interact. energy: 2.460 local terms energy: -160.334628 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -577.730269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330851 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.001 local terms energy: -165.075771 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -545.226930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.226930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144482 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.989 local terms energy: -146.604053 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -527.600820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.600820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.896728 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -140.918 Base-Backbone interact. energy: 1.728 local terms energy: -142.290006 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -39.756 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -513.221289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.221289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449724 (E_RNA) where: Base-Base interactions energy: -381.929 where: short stacking energy: -130.545 Base-Backbone interact. energy: -0.041 local terms energy: -132.480063 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -510.211641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.211641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.790107 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -139.978 Base-Backbone interact. energy: 0.086 local terms energy: -129.157588 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -484.686152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.686152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.993257 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -130.925 Base-Backbone interact. energy: 0.018 local terms energy: -126.082340 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -502.020988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.020988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.458330 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -125.341 Base-Backbone interact. energy: 1.453 local terms energy: -145.241078 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -482.500350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.500350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.141260 (E_RNA) where: Base-Base interactions energy: -352.588 where: short stacking energy: -127.690 Base-Backbone interact. energy: 0.185 local terms energy: -132.738150 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -355.741366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.741366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.339823 (E_RNA) where: Base-Base interactions energy: -258.493 where: short stacking energy: -98.033 Base-Backbone interact. energy: -1.585 local terms energy: -111.780124 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 15.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -585.744706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088758 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.159 local terms energy: -160.665627 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -552.399639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.399639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344901 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -148.973 Base-Backbone interact. energy: 0.926 local terms energy: -154.448011 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -40.445 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -552.318078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.318078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551819 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -147.449 Base-Backbone interact. energy: 0.291 local terms energy: -154.266402 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -522.452143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.452143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.503033 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -136.496 Base-Backbone interact. energy: 0.492 local terms energy: -141.019631 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -516.695625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.918720 (E_RNA) where: Base-Base interactions energy: -378.457 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.230 local terms energy: -138.231452 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -504.189329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.189329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.963871 (E_RNA) where: Base-Base interactions energy: -368.629 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.354 local terms energy: -137.980627 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -504.229923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.229923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031395 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -139.402 Base-Backbone interact. energy: 0.336 local terms energy: -128.255144 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 3.801 (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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -484.262400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.262400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202802 (E_RNA) where: Base-Base interactions energy: -359.320 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.103 local terms energy: -127.780001 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -479.111562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.111562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.384251 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -136.006 Base-Backbone interact. energy: 5.026 local terms energy: -120.776190 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -379.059772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.059772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.218350 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.696 local terms energy: -125.910181 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 12.159 (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: 77 Temperature: 0.900000 Total energy: -582.033470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.304265 (E_RNA) where: Base-Base interactions energy: -420.907 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.160 local terms energy: -161.237618 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -540.669446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.669446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821071 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -138.097 Base-Backbone interact. energy: -0.984 local terms energy: -149.111629 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -41.057 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: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -535.627551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.627551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.250599 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -143.297 Base-Backbone interact. energy: 0.159 local terms energy: -141.034686 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -530.926018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.926018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.546537 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.478 local terms energy: -143.450409 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -525.781295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.781295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.110007 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -138.134 Base-Backbone interact. energy: 0.419 local terms energy: -145.002855 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -37.764 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -513.188340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.188340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412800 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -145.640 Base-Backbone interact. energy: -1.192 local terms energy: -118.377009 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -40.807 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -475.293391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.550341 (E_RNA) where: Base-Base interactions energy: -356.626 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.055 local terms energy: -126.869750 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 8.257 (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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -502.665821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.665821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.030568 (E_RNA) where: Base-Base interactions energy: -364.793 where: short stacking energy: -142.394 Base-Backbone interact. energy: 1.688 local terms energy: -140.925386 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -38.947 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -477.426260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.426260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713531 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.847 local terms energy: -110.425535 where: bonds (distance) C4'-P energy: -6.917 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -391.479828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.479828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.750213 (E_RNA) where: Base-Base interactions energy: -287.731 where: short stacking energy: -105.530 Base-Backbone interact. energy: 0.820 local terms energy: -110.838940 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -583.678977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.678977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411314 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.030 local terms energy: -162.109448 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.540 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -547.904958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.164189 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -144.059 Base-Backbone interact. energy: -1.011 local terms energy: -146.462672 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -39.132 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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -549.175165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515827 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -145.186 Base-Backbone interact. energy: 2.925 local terms energy: -145.132324 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -527.928035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.928035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.249695 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.219 local terms energy: -144.430330 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -35.499 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -516.806333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.806333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907825 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -143.112 Base-Backbone interact. energy: 0.024 local terms energy: -131.736206 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -515.178402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.178402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.971319 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.187 local terms energy: -131.562064 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -39.391 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -506.990127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.990127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.365347 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.384 local terms energy: -147.984830 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -474.817582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.817582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.211167 (E_RNA) where: Base-Base interactions energy: -349.727 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.395 local terms energy: -126.088854 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -483.714790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.714790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.451748 (E_RNA) where: Base-Base interactions energy: -366.399 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.259 local terms energy: -117.793441 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -370.444213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.444213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.400316 (E_RNA) where: Base-Base interactions energy: -275.345 where: short stacking energy: -96.065 Base-Backbone interact. energy: -1.221 local terms energy: -104.037726 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -589.086714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215797 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.042 local terms energy: -157.974650 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.182 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -562.934846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.934846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312546 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -152.701 Base-Backbone interact. energy: 2.459 local terms energy: -152.436776 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -546.116696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913557 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.015 local terms energy: -141.675079 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -41.823 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -534.070826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.070826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753740 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.954 local terms energy: -139.262800 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -526.958626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.958626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157819 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -137.943 Base-Backbone interact. energy: 0.222 local terms energy: -142.323583 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -523.365572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.666049 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.955 local terms energy: -146.693437 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -506.281618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.281618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072019 (E_RNA) where: Base-Base interactions energy: -375.399 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.853 local terms energy: -130.820513 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -478.821128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.821128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.847225 (E_RNA) where: Base-Base interactions energy: -358.285 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.060 local terms energy: -122.502552 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -36.999 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -446.489631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.489631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.885461 (E_RNA) where: Base-Base interactions energy: -338.060 where: short stacking energy: -128.202 Base-Backbone interact. energy: -0.451 local terms energy: -114.374321 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -367.994967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.994967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.649153 (E_RNA) where: Base-Base interactions energy: -269.889 where: short stacking energy: -95.003 Base-Backbone interact. energy: 3.418 local terms energy: -110.177422 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -594.582298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888235 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.003 local terms energy: -167.638756 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -552.281444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489710 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -154.806 Base-Backbone interact. energy: -2.666 local terms energy: -147.642055 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -43.291 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -533.055665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.520694 (E_RNA) where: Base-Base interactions energy: -387.632 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.427 local terms energy: -149.461705 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -529.713263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.713263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032265 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -149.446 Base-Backbone interact. energy: 2.893 local terms energy: -133.455722 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -507.503702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.503702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.868314 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -138.664 Base-Backbone interact. energy: -1.034 local terms energy: -131.541971 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 3.365 (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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -512.140490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.140490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.302105 (E_RNA) where: Base-Base interactions energy: -372.893 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.985 local terms energy: -140.424470 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -36.298 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -472.140605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.140605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.144458 (E_RNA) where: Base-Base interactions energy: -343.703 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.514 local terms energy: -131.927230 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -37.741 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: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.869222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.869222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.487159 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.511 local terms energy: -129.830590 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -39.156 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -397.165204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.165204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.164241 (E_RNA) where: Base-Base interactions energy: -291.873 where: short stacking energy: -108.866 Base-Backbone interact. energy: 1.608 local terms energy: -117.963239 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -449.000861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.000861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.597097 (E_RNA) where: Base-Base interactions energy: -324.715 where: short stacking energy: -120.142 Base-Backbone interact. energy: 3.082 local terms energy: -128.964503 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -597.098472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212373 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.001 local terms energy: -162.925494 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -542.878383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124772 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -146.794 Base-Backbone interact. energy: -1.005 local terms energy: -145.858785 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -41.167 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -549.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.194774 (E_RNA) where: Base-Base interactions energy: -395.730 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.146 local terms energy: -154.318880 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -523.917206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.917206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.028735 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -133.972 Base-Backbone interact. energy: -0.320 local terms energy: -144.383302 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -518.946806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.946806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.021393 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -138.019 Base-Backbone interact. energy: 3.191 local terms energy: -137.566420 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -494.467258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.467258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.845620 (E_RNA) where: Base-Base interactions energy: -355.489 where: short stacking energy: -131.850 Base-Backbone interact. energy: -0.017 local terms energy: -141.339641 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -494.429442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.429442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.135115 (E_RNA) where: Base-Base interactions energy: -355.945 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.439 local terms energy: -142.751111 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -493.495131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.495131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.990853 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -134.118 Base-Backbone interact. energy: 1.522 local terms energy: -129.057910 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -370.158269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.158269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.762966 (E_RNA) where: Base-Base interactions energy: -268.670 where: short stacking energy: -104.398 Base-Backbone interact. energy: 4.431 local terms energy: -119.613156 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 11.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -474.803394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.719976 (E_RNA) where: Base-Base interactions energy: -353.396 where: short stacking energy: -127.079 Base-Backbone interact. energy: -1.006 local terms energy: -124.317332 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -591.748381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.748381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902757 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.002 local terms energy: -162.422681 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -533.990011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.990011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.567714 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -140.576 Base-Backbone interact. energy: -1.215 local terms energy: -148.130483 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -38.942 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -543.610295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.610295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.276167 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.513 local terms energy: -148.495369 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 1.666 (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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -524.600251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.600251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.854127 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.484 local terms energy: -132.702521 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -515.603256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.603256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.844602 (E_RNA) where: Base-Base interactions energy: -379.380 where: short stacking energy: -144.077 Base-Backbone interact. energy: 1.149 local terms energy: -138.613480 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -512.678642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.678642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.406316 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -141.530 Base-Backbone interact. energy: -0.239 local terms energy: -130.304490 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.462 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -498.063689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.063689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.638660 (E_RNA) where: Base-Base interactions energy: -367.711 where: short stacking energy: -142.092 Base-Backbone interact. energy: -1.008 local terms energy: -134.919981 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -37.833 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -498.162659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.449815 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -126.066 Base-Backbone interact. energy: 1.301 local terms energy: -126.660089 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -488.123379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.123379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.062359 (E_RNA) where: Base-Base interactions energy: -351.787 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.658 local terms energy: -136.617510 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -37.435 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: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -340.560051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.560051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.785914 (E_RNA) where: Base-Base interactions energy: -249.925 where: short stacking energy: -95.334 Base-Backbone interact. energy: 4.420 local terms energy: -113.280683 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 18.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -591.963647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114745 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.001 local terms energy: -163.818643 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -565.225153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.225153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449863 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -156.388 Base-Backbone interact. energy: 2.100 local terms energy: -159.347187 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -540.937831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.937831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700288 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -153.369 Base-Backbone interact. energy: 1.582 local terms energy: -142.443168 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -526.770864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.770864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.691009 (E_RNA) where: Base-Base interactions energy: -386.419 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.914 local terms energy: -142.357130 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 2.920 (S_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: 83 Temperature: 1.100000 Total energy: -515.384451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.854724 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -132.926 Base-Backbone interact. energy: -0.113 local terms energy: -142.837494 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -506.733324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.004458 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -134.882 Base-Backbone interact. energy: -1.004 local terms energy: -135.027354 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -512.245151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.245151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.249993 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -133.493 Base-Backbone interact. energy: 4.878 local terms energy: -132.138506 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -511.854311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.854311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.275436 (E_RNA) where: Base-Base interactions energy: -370.473 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.703 local terms energy: -141.099055 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -482.839941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.097455 (E_RNA) where: Base-Base interactions energy: -357.655 where: short stacking energy: -137.514 Base-Backbone interact. energy: 0.223 local terms energy: -129.244128 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -335.002946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.002946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.287099 (E_RNA) where: Base-Base interactions energy: -249.009 where: short stacking energy: -91.861 Base-Backbone interact. energy: 0.665 local terms energy: -102.943672 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 16.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -592.902008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.902008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096622 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -165.155736 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -551.184270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.184270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431449 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -144.390 Base-Backbone interact. energy: 0.519 local terms energy: -147.120063 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -41.363 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: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -545.008130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988144 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -143.733 Base-Backbone interact. energy: -1.316 local terms energy: -152.078237 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -41.780 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -532.656205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.656205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169043 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.139 local terms energy: -145.413078 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -520.798124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.798124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.710936 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.487 local terms energy: -131.426506 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -513.926800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.926800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.241570 (E_RNA) where: Base-Base interactions energy: -383.976 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.624 local terms energy: -130.641864 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -500.319088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.319088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.734026 (E_RNA) where: Base-Base interactions energy: -373.190 where: short stacking energy: -134.751 Base-Backbone interact. energy: 0.974 local terms energy: -131.518578 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -500.578607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.578607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.145334 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.642 local terms energy: -135.234104 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -497.557033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.557033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702665 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -137.502 Base-Backbone interact. energy: 4.907 local terms energy: -136.751087 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -333.774540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.723075 (E_RNA) where: Base-Base interactions energy: -243.203 where: short stacking energy: -91.254 Base-Backbone interact. energy: -0.046 local terms energy: -109.789450 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 17.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -592.697536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.697536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969295 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.007 local terms energy: -161.523587 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.145 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -552.704443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.704443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101167 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -147.332 Base-Backbone interact. energy: -0.629 local terms energy: -148.650063 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -548.151595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.359176 (E_RNA) where: Base-Base interactions energy: -402.768 where: short stacking energy: -146.252 Base-Backbone interact. energy: 0.184 local terms energy: -145.775952 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -528.815549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.815549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.280543 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.425 local terms energy: -150.943932 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -511.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.304716 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.557 local terms energy: -135.629350 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -505.991072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.991072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551893 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -133.850 Base-Backbone interact. energy: 3.349 local terms energy: -131.533852 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -495.863581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.863581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.645610 (E_RNA) where: Base-Base interactions energy: -363.436 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.128 local terms energy: -135.081975 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -480.817980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.817980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.570187 (E_RNA) where: Base-Base interactions energy: -362.064 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.307 local terms energy: -120.750627 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -476.937907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.388191 (E_RNA) where: Base-Base interactions energy: -361.388 where: short stacking energy: -131.797 Base-Backbone interact. energy: 0.442 local terms energy: -119.442419 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -366.303087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.303087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.602268 (E_RNA) where: Base-Base interactions energy: -272.924 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.770 local terms energy: -111.094011 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 15.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -595.551989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831754 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.249317 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.256 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -551.644266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.644266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.005046 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.782 local terms energy: -147.663949 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -38.351 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -543.792949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086316 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -149.007 Base-Backbone interact. energy: -1.605 local terms energy: -141.959198 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -532.998734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.998734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174086 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -146.926 Base-Backbone interact. energy: -1.009 local terms energy: -141.380055 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 2.175 (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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -522.234889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.234889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.577882 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -141.200 Base-Backbone interact. energy: 0.065 local terms energy: -140.423205 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -519.666714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.666714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.071964 (E_RNA) where: Base-Base interactions energy: -389.025 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.833 local terms energy: -130.213256 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -479.116108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.116108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.475021 (E_RNA) where: Base-Base interactions energy: -357.408 where: short stacking energy: -131.968 Base-Backbone interact. energy: 2.205 local terms energy: -126.859365 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -504.960761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.960761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.835421 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -129.621 Base-Backbone interact. energy: 0.754 local terms energy: -142.232024 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -495.103367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.103367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.551715 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -133.999 Base-Backbone interact. energy: 1.667 local terms energy: -135.990148 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -36.819 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -327.403839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.403839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.021189 (E_RNA) where: Base-Base interactions energy: -253.218 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.858 local terms energy: -95.367354 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 21.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -593.218849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.218849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326861 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.002 local terms energy: -169.077140 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -544.214656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.214656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289616 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -147.782 Base-Backbone interact. energy: 0.185 local terms energy: -142.580217 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -39.824 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: 87 Temperature: 1.000000 Total energy: -540.152534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.152534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544899 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -147.163 Base-Backbone interact. energy: 1.498 local terms energy: -142.783549 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -38.897 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -527.389581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.978812 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -135.105 Base-Backbone interact. energy: 0.425 local terms energy: -149.013716 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -519.046980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.046980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033971 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -138.586 Base-Backbone interact. energy: 1.128 local terms energy: -146.612706 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -488.172956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.172956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.263721 (E_RNA) where: Base-Base interactions energy: -367.257 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.231 local terms energy: -121.774882 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -515.196998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.084628 (E_RNA) where: Base-Base interactions energy: -380.903 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.956 local terms energy: -134.225282 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -39.662 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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -492.393438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.734077 (E_RNA) where: Base-Base interactions energy: -365.891 where: short stacking energy: -134.678 Base-Backbone interact. energy: -3.189 local terms energy: -124.653904 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -482.465828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.465828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.489316 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -137.532 Base-Backbone interact. energy: 1.933 local terms energy: -121.565367 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -303.337283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.337283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.793379 (E_RNA) where: Base-Base interactions energy: -236.441 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.812 local terms energy: -85.634173 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 19.456 (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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -547.862748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014919 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -147.336 Base-Backbone interact. energy: -1.242 local terms energy: -144.539535 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -40.807 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: 88 Temperature: 0.950000 Total energy: -583.488810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668175 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.125 local terms energy: -153.851823 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.477 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: 88 Temperature: 1.000000 Total energy: -547.560971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.560971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727867 (E_RNA) where: Base-Base interactions energy: -400.285 where: short stacking energy: -143.860 Base-Backbone interact. energy: 1.360 local terms energy: -148.802980 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -505.665936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.755759 (E_RNA) where: Base-Base interactions energy: -366.552 where: short stacking energy: -137.316 Base-Backbone interact. energy: 0.768 local terms energy: -141.972504 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -521.307985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.307985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.447014 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -150.818 Base-Backbone interact. energy: 1.986 local terms energy: -130.545853 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -486.586508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.586508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.394834 (E_RNA) where: Base-Base interactions energy: -364.441 where: short stacking energy: -140.762 Base-Backbone interact. energy: -1.027 local terms energy: -123.927331 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -483.242699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.242699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.344790 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.182 local terms energy: -120.681005 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -499.771304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.391104 (E_RNA) where: Base-Base interactions energy: -374.437 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.159 local terms energy: -125.795318 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -34.251 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -497.318308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.318308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.958320 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -135.048 Base-Backbone interact. energy: 0.202 local terms energy: -135.932096 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.007 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -312.877873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.877873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.457115 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -77.999 Base-Backbone interact. energy: -0.430 local terms energy: -99.122336 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 14.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -551.404830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609188 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -144.251 Base-Backbone interact. energy: 3.392 local terms energy: -153.244593 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -41.471 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -584.520472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.958329 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.231 local terms energy: -157.906285 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -534.896467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.896467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680337 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -141.979 Base-Backbone interact. energy: 2.345 local terms energy: -152.905136 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -42.203 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: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -524.981325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537861 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.643 local terms energy: -142.333998 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -511.633677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.998345 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -139.747 Base-Backbone interact. energy: 0.291 local terms energy: -145.108758 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -40.364 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: 89 Temperature: 1.150000 Total energy: -503.080814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.080814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.868417 (E_RNA) where: Base-Base interactions energy: -366.572 where: short stacking energy: -134.763 Base-Backbone interact. energy: 1.185 local terms energy: -142.481463 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -494.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.799413 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -128.123 Base-Backbone interact. energy: 2.305 local terms energy: -133.903424 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.257 (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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -481.269247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.269247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690757 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.392 local terms energy: -129.124377 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -490.590804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.590804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.385193 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.162 local terms energy: -130.921926 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -38.644 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -319.141036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.141036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.745005 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -93.236 Base-Backbone interact. energy: -0.693 local terms energy: -99.267938 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -592.460279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615272 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.124 local terms energy: -168.385778 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -49.232 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -541.722083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.722083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682580 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -143.880 Base-Backbone interact. energy: 1.768 local terms energy: -153.145604 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -526.790978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.790978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651565 (E_RNA) where: Base-Base interactions energy: -382.234 where: short stacking energy: -138.340 Base-Backbone interact. energy: -1.088 local terms energy: -147.330107 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -39.330 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -533.481479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.841214 (E_RNA) where: Base-Base interactions energy: -401.040 where: short stacking energy: -138.081 Base-Backbone interact. energy: -1.208 local terms energy: -131.593076 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -37.557 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -507.519296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.090001 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.278 local terms energy: -138.730754 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -37.970 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -519.879983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.879983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.340383 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -136.541 Base-Backbone interact. energy: 0.592 local terms energy: -133.232891 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -502.816306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.816306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.856969 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -137.030 Base-Backbone interact. energy: 2.008 local terms energy: -137.188482 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -472.995100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.995100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538327 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -140.899 Base-Backbone interact. energy: -1.880 local terms energy: -117.880643 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -469.875657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.875657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.332132 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -124.947 Base-Backbone interact. energy: 1.203 local terms energy: -122.485535 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -37.715 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -401.586106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.586106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.802351 (E_RNA) where: Base-Base interactions energy: -303.132 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.335 local terms energy: -109.335159 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 11.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -595.170725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.294310 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -167.223 Base-Backbone interact. energy: 0.635 local terms energy: -164.620551 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -540.030788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.030788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358493 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -142.134 Base-Backbone interact. energy: 1.176 local terms energy: -151.989434 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -38.652 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: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -534.200423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.200423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.766263 (E_RNA) where: Base-Base interactions energy: -391.226 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.134 local terms energy: -147.405696 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -549.881647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.881647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.455675 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -148.004 Base-Backbone interact. energy: 1.707 local terms energy: -139.444061 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -500.692015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.408883 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.295 local terms energy: -141.004315 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -40.879 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -500.903908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.716632 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -136.271 Base-Backbone interact. energy: 0.799 local terms energy: -121.638032 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -35.868 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -501.773744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.773744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544085 (E_RNA) where: Base-Base interactions energy: -373.914 where: short stacking energy: -142.863 Base-Backbone interact. energy: 4.697 local terms energy: -133.327395 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -38.162 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -476.524935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.524935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.614756 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.022 local terms energy: -123.830445 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -469.768597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.768597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376196 (E_RNA) where: Base-Base interactions energy: -346.464 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.176 local terms energy: -126.736192 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -423.533145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.533145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.895855 (E_RNA) where: Base-Base interactions energy: -311.579 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.210 local terms energy: -118.107162 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -604.686733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894899 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.001 local terms energy: -164.958989 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.753 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -547.798388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.798388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041902 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -147.392 Base-Backbone interact. energy: -1.482 local terms energy: -145.081231 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -534.209207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.209207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.296869 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -144.449 Base-Backbone interact. energy: 1.330 local terms energy: -144.641493 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.174086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415981 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -141.581 Base-Backbone interact. energy: -1.188 local terms energy: -150.706555 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -524.208668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.208668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.624458 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -143.960 Base-Backbone interact. energy: -1.224 local terms energy: -142.475888 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -492.056097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.056097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.797468 (E_RNA) where: Base-Base interactions energy: -347.921 where: short stacking energy: -130.068 Base-Backbone interact. energy: -1.454 local terms energy: -147.422983 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -495.309432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.309432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.460092 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.450 local terms energy: -122.815974 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -32.702 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -497.680820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.680820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.690234 (E_RNA) where: Base-Base interactions energy: -365.154 where: short stacking energy: -133.920 Base-Backbone interact. energy: -0.999 local terms energy: -134.537159 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -450.360990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.360990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.812513 (E_RNA) where: Base-Base interactions energy: -344.085 where: short stacking energy: -122.676 Base-Backbone interact. energy: 0.118 local terms energy: -109.011683 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -455.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.796772 (E_RNA) where: Base-Base interactions energy: -337.870 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.538 local terms energy: -119.388788 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -594.735475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905282 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.000 local terms energy: -162.160417 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -548.788750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.788750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042472 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -147.572 Base-Backbone interact. energy: -1.872 local terms energy: -145.624694 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -528.568245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.568245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.103875 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -146.593 Base-Backbone interact. energy: -1.497 local terms energy: -140.065319 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.536 (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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -525.686694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.686694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.030449 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -142.313 Base-Backbone interact. energy: -1.743 local terms energy: -136.172764 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 3.344 (S_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: 93 Temperature: 1.100000 Total energy: -517.651399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.155199 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -141.064 Base-Backbone interact. energy: 1.099 local terms energy: -132.293184 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -492.443825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.443825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.440650 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -136.486 Base-Backbone interact. energy: 1.066 local terms energy: -137.014822 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -499.329204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.856570 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.090 local terms energy: -131.924927 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -496.583714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.583714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835542 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.173 local terms energy: -125.699165 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -455.176324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.176324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.525205 (E_RNA) where: Base-Base interactions energy: -337.279 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.495 local terms energy: -121.333359 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -440.103625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.103625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.638851 (E_RNA) where: Base-Base interactions energy: -319.250 where: short stacking energy: -111.525 Base-Backbone interact. energy: 0.953 local terms energy: -123.342529 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -33.036 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -595.301522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.448825 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.001 local terms energy: -166.595870 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -547.438331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.438331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.209594 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -146.573 Base-Backbone interact. energy: -1.525 local terms energy: -147.830394 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -42.230 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -541.863426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.863426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063256 (E_RNA) where: Base-Base interactions energy: -392.954 where: short stacking energy: -147.688 Base-Backbone interact. energy: -1.293 local terms energy: -147.816977 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -531.571378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.360365 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.619 local terms energy: -145.203524 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -498.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938125 (E_RNA) where: Base-Base interactions energy: -363.460 where: short stacking energy: -139.321 Base-Backbone interact. energy: -0.212 local terms energy: -138.266593 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -515.739405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.739405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.329351 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.780 local terms energy: -130.130670 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -491.680594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.680594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.647469 (E_RNA) where: Base-Base interactions energy: -359.376 where: short stacking energy: -132.242 Base-Backbone interact. energy: 0.084 local terms energy: -138.356013 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -499.638381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.638381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.330268 (E_RNA) where: Base-Base interactions energy: -374.515 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.216 local terms energy: -125.599576 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -440.272591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.272591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.459321 (E_RNA) where: Base-Base interactions energy: -321.836 where: short stacking energy: -115.039 Base-Backbone interact. energy: 2.367 local terms energy: -122.990650 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.802 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -439.422343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.816376 (E_RNA) where: Base-Base interactions energy: -323.877 where: short stacking energy: -127.772 Base-Backbone interact. energy: 1.992 local terms energy: -122.931242 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -595.718283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038330 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.002 local terms energy: -166.397848 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -51.349 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -545.393758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720642 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -146.856 Base-Backbone interact. energy: -1.126 local terms energy: -148.398775 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -39.928 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -540.992826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.992826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154242 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -145.059 Base-Backbone interact. energy: 2.161 local terms energy: -141.041145 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -542.677212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.027458 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -152.268 Base-Backbone interact. energy: 0.850 local terms energy: -140.463893 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -532.781414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.781414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.136500 (E_RNA) where: Base-Base interactions energy: -394.908 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.050 local terms energy: -138.178721 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -517.961714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.961714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.085723 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -138.989 Base-Backbone interact. energy: 0.057 local terms energy: -139.555093 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -505.551495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.551495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.505118 (E_RNA) where: Base-Base interactions energy: -360.893 where: short stacking energy: -136.793 Base-Backbone interact. energy: 0.044 local terms energy: -146.656321 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -487.972246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.972246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437694 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.044 local terms energy: -111.931263 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -35.350 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -472.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.534905 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.418 local terms energy: -132.517152 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -438.876073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.876073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.885176 (E_RNA) where: Base-Base interactions energy: -320.140 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.445 local terms energy: -123.300279 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -592.968962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163381 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.002 local terms energy: -163.706982 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -545.569758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.797940 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -147.843 Base-Backbone interact. energy: 5.151 local terms energy: -139.594443 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -41.044 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -524.386799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.884006 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -136.055 Base-Backbone interact. energy: 3.540 local terms energy: -142.589301 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -37.733 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -520.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.463439 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.817 local terms energy: -131.078365 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -506.806697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.978767 (E_RNA) where: Base-Base interactions energy: -368.287 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.238 local terms energy: -144.454626 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 6.172 (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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -514.879428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.076068 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -136.316 Base-Backbone interact. energy: 0.844 local terms energy: -139.157026 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -503.523816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.523816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274199 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -132.874 Base-Backbone interact. energy: 0.064 local terms energy: -135.096757 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -37.577 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -484.475524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.475524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.695144 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -129.665 Base-Backbone interact. energy: 0.346 local terms energy: -131.218938 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -39.743 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -454.288277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.288277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.796068 (E_RNA) where: Base-Base interactions energy: -331.459 where: short stacking energy: -120.218 Base-Backbone interact. energy: -1.326 local terms energy: -127.011045 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -456.566384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.566384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.777834 (E_RNA) where: Base-Base interactions energy: -337.109 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.700 local terms energy: -123.968484 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 5.211 (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: 97 Temperature: 0.900000 Total energy: -591.139175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.248852 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.157 local terms energy: -169.334871 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -546.677024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.677024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.306614 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -139.995 Base-Backbone interact. energy: 0.845 local terms energy: -152.713291 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -39.900 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: 97 Temperature: 1.000000 Total energy: -530.112904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.112904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353472 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.038 local terms energy: -128.512389 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -557.842509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133777 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -146.401 Base-Backbone interact. energy: -1.723 local terms energy: -156.017023 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -506.622805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549642 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -144.504 Base-Backbone interact. energy: -1.966 local terms energy: -123.008100 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -38.356 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: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -510.592949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.245204 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -138.904 Base-Backbone interact. energy: -1.289 local terms energy: -138.688801 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.261 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -527.993841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712696 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -149.562 Base-Backbone interact. energy: 0.309 local terms energy: -132.569557 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -488.852936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.852936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.832703 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -133.444 Base-Backbone interact. energy: 2.271 local terms energy: -129.456859 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 1.980 (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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -451.562161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.562161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.870550 (E_RNA) where: Base-Base interactions energy: -338.362 where: short stacking energy: -118.929 Base-Backbone interact. energy: 1.017 local terms energy: -117.526415 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -452.672141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.672141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.796353 (E_RNA) where: Base-Base interactions energy: -334.964 where: short stacking energy: -130.521 Base-Backbone interact. energy: 1.051 local terms energy: -124.184529 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -594.899498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.165084 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.083 local terms energy: -172.150040 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -543.863742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.863742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.238362 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -137.903 Base-Backbone interact. energy: -1.417 local terms energy: -146.617483 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -547.969352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.891414 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.752 local terms energy: -140.286204 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -40.776 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: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -513.604577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.604577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585330 (E_RNA) where: Base-Base interactions energy: -383.211 where: short stacking energy: -144.864 Base-Backbone interact. energy: 2.476 local terms energy: -134.850850 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -37.429 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -517.990009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.990009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.735923 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -142.561 Base-Backbone interact. energy: 2.514 local terms energy: -147.261467 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -502.124480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.124480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.285956 (E_RNA) where: Base-Base interactions energy: -384.767 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.471 local terms energy: -119.048394 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -512.336798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864495 (E_RNA) where: Base-Base interactions energy: -363.427 where: short stacking energy: -129.399 Base-Backbone interact. energy: 3.247 local terms energy: -154.684833 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -38.506 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -484.952723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.952723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.143604 (E_RNA) where: Base-Base interactions energy: -353.812 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.292 local terms energy: -133.136361 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -482.365092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.365092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.114667 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.571 local terms energy: -120.988763 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -445.517386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.517386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.932730 (E_RNA) where: Base-Base interactions energy: -329.696 where: short stacking energy: -124.463 Base-Backbone interact. energy: 1.439 local terms energy: -119.675517 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -589.865504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092763 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.001 local terms energy: -163.335752 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -553.437333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080030 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.942 local terms energy: -153.676523 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -42.086 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -534.245429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.714519 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -144.990 Base-Backbone interact. energy: -1.546 local terms energy: -147.632166 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -515.839111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.839111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888793 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.109 local terms energy: -127.602772 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -516.690745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.481374 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.907 local terms energy: -131.981967 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -516.436395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.168156 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.281 local terms energy: -126.823023 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -38.762 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -494.168968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.290399 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -128.958 Base-Backbone interact. energy: 2.565 local terms energy: -137.712162 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -479.174871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.018128 (E_RNA) where: Base-Base interactions energy: -350.872 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.520 local terms energy: -130.626523 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.693262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.693262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662700 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.931 local terms energy: -116.653801 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -35.792 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: 99 Temperature: 1.350000 Total energy: -460.264391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.264391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.446682 (E_RNA) where: Base-Base interactions energy: -343.258 where: short stacking energy: -128.260 Base-Backbone interact. energy: 1.162 local terms energy: -119.351426 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -564.868530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.868530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357212 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -151.122 Base-Backbone interact. energy: -1.176 local terms energy: -160.113722 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -591.679451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.679451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691898 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.042 local terms energy: -158.076149 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.072 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -543.763712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.763712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278525 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -143.506 Base-Backbone interact. energy: -1.690 local terms energy: -139.545761 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -523.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.883067 (E_RNA) where: Base-Base interactions energy: -382.806 where: short stacking energy: -140.338 Base-Backbone interact. energy: 1.721 local terms energy: -142.797871 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -38.544 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -521.698256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.698256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.978575 (E_RNA) where: Base-Base interactions energy: -375.624 where: short stacking energy: -139.037 Base-Backbone interact. energy: 4.108 local terms energy: -150.461784 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -528.024711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.024711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.080196 (E_RNA) where: Base-Base interactions energy: -386.642 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.616 local terms energy: -140.822380 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -41.864 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -511.280630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129118 (E_RNA) where: Base-Base interactions energy: -386.392 where: short stacking energy: -146.608 Base-Backbone interact. energy: 3.746 local terms energy: -130.782326 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -501.974507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.974507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775210 (E_RNA) where: Base-Base interactions energy: -373.532 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.946 local terms energy: -132.296983 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -488.671330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.671330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320394 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -128.578 Base-Backbone interact. energy: 0.001 local terms energy: -131.770174 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -36.996 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -455.730287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.730287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208389 (E_RNA) where: Base-Base interactions energy: -340.699 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.361 local terms energy: -117.148498 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -559.228899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.605403 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.658 local terms energy: -152.593872 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -589.108840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266223 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.001 local terms energy: -156.077495 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -549.505192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.505192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844405 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -150.589 Base-Backbone interact. energy: 1.222 local terms energy: -158.322488 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -532.069963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515722 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -146.519 Base-Backbone interact. energy: 0.549 local terms energy: -134.842179 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -526.375389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.375389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086866 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -144.713 Base-Backbone interact. energy: 0.187 local terms energy: -135.761824 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -521.557445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.557445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896688 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.479 local terms energy: -142.843059 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -509.770698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.770698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.448969 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.158 local terms energy: -141.364524 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -37.982 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -478.611240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.611240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860076 (E_RNA) where: Base-Base interactions energy: -358.978 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.296 local terms energy: -120.585708 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -485.122384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.122384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130390 (E_RNA) where: Base-Base interactions energy: -360.136 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.838 local terms energy: -126.155669 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -446.084653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.084653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.460706 (E_RNA) where: Base-Base interactions energy: -315.984 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.836 local terms energy: -133.640216 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -35.352 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: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -601.429623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858212 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.000 local terms energy: -171.114741 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -50.265 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -550.433132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.433132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771186 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -147.521 Base-Backbone interact. energy: 0.568 local terms energy: -142.966578 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -542.724009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.724009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274293 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -148.354 Base-Backbone interact. energy: -1.436 local terms energy: -144.130951 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -37.449 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: 102 Temperature: 1.050000 Total energy: -521.647443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.647443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.588587 (E_RNA) where: Base-Base interactions energy: -377.815 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.106 local terms energy: -144.667608 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -515.472751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.472751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960625 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -142.513 Base-Backbone interact. energy: -1.042 local terms energy: -127.593712 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -516.608364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.608364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.067381 (E_RNA) where: Base-Base interactions energy: -376.620 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.649 local terms energy: -140.494326 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -511.073214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.073214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.368090 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -136.895 Base-Backbone interact. energy: 1.354 local terms energy: -139.153454 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -457.448558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.448558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.770303 (E_RNA) where: Base-Base interactions energy: -345.607 where: short stacking energy: -122.509 Base-Backbone interact. energy: -1.519 local terms energy: -111.998980 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -481.732340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.732340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530939 (E_RNA) where: Base-Base interactions energy: -343.349 where: short stacking energy: -118.781 Base-Backbone interact. energy: 1.942 local terms energy: -144.092959 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -439.610160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.610160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.275021 (E_RNA) where: Base-Base interactions energy: -325.733 where: short stacking energy: -114.753 Base-Backbone interact. energy: 1.812 local terms energy: -118.353932 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -593.581631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.581631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979725 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.018 local terms energy: -167.390443 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.047 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -551.921183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295023 (E_RNA) where: Base-Base interactions energy: -403.786 where: short stacking energy: -145.743 Base-Backbone interact. energy: -1.461 local terms energy: -147.047641 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -545.440448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.045507 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -148.486 Base-Backbone interact. energy: 9.759 local terms energy: -143.433267 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -524.980860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.980860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.445923 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -137.969 Base-Backbone interact. energy: 1.427 local terms energy: -141.516816 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -35.652 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -525.401605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.401605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.978313 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.758 local terms energy: -135.035016 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -495.926210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.926210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633799 (E_RNA) where: Base-Base interactions energy: -365.011 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.547 local terms energy: -133.075399 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -508.215278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.215278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.579962 (E_RNA) where: Base-Base interactions energy: -384.288 where: short stacking energy: -145.681 Base-Backbone interact. energy: 2.730 local terms energy: -127.021548 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -39.239 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -484.309678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.309678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771713 (E_RNA) where: Base-Base interactions energy: -353.604 where: short stacking energy: -129.715 Base-Backbone interact. energy: 3.491 local terms energy: -140.658416 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -465.861929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.861929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.514956 (E_RNA) where: Base-Base interactions energy: -352.513 where: short stacking energy: -128.737 Base-Backbone interact. energy: -0.909 local terms energy: -114.398083 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -435.906341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.906341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.759538 (E_RNA) where: Base-Base interactions energy: -308.832 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.010 local terms energy: -132.918365 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -34.835 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -589.903805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057577 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.001 local terms energy: -160.552605 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -548.361390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.361390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214839 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -150.847 Base-Backbone interact. energy: 3.404 local terms energy: -147.698695 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -43.118 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -531.724917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.724917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136066 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -146.665 Base-Backbone interact. energy: 1.625 local terms energy: -141.939750 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -539.771625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.066847 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.389 local terms energy: -144.055327 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -502.614312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.614312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.424782 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -138.453 Base-Backbone interact. energy: -0.173 local terms energy: -124.666127 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -39.544 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -520.415822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.415822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.648351 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -141.553 Base-Backbone interact. energy: -1.397 local terms energy: -141.754695 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -485.616353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.616353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.665947 (E_RNA) where: Base-Base interactions energy: -346.620 where: short stacking energy: -118.609 Base-Backbone interact. energy: -1.365 local terms energy: -138.681188 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -500.494391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.381964 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -135.340 Base-Backbone interact. energy: 0.028 local terms energy: -129.418621 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -461.755715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.755715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.436188 (E_RNA) where: Base-Base interactions energy: -335.228 where: short stacking energy: -119.905 Base-Backbone interact. energy: 0.454 local terms energy: -129.661658 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -451.233001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.233001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999426 (E_RNA) where: Base-Base interactions energy: -335.979 where: short stacking energy: -124.239 Base-Backbone interact. energy: -1.906 local terms energy: -119.114173 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -595.632903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.817515 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.042 local terms energy: -164.024199 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.574 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -549.006907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.710590 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.471 local terms energy: -152.055139 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -40.784 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -540.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260072 (E_RNA) where: Base-Base interactions energy: -393.985 where: short stacking energy: -144.988 Base-Backbone interact. energy: 0.775 local terms energy: -148.049825 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -524.147679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.147679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475034 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.736 local terms energy: -136.838929 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -508.181079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.181079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.384665 (E_RNA) where: Base-Base interactions energy: -367.301 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.250 local terms energy: -142.834512 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -39.179 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -516.519653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.519653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.816104 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.057 local terms energy: -137.104197 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -521.821038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.821038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.058519 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -143.367 Base-Backbone interact. energy: 1.813 local terms energy: -143.095059 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -509.000434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.000434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.812677 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -142.600 Base-Backbone interact. energy: 1.003 local terms energy: -128.793474 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -469.350351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.350351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.083914 (E_RNA) where: Base-Base interactions energy: -340.127 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.813 local terms energy: -132.144736 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -445.440632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.440632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.361646 (E_RNA) where: Base-Base interactions energy: -324.067 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.174 local terms energy: -130.120684 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -599.606926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.606926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770850 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.001 local terms energy: -165.385720 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -51.805 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -545.413094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185233 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -143.495 Base-Backbone interact. energy: 0.199 local terms energy: -149.625097 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -39.484 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -539.950214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.950214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.834481 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -142.335 Base-Backbone interact. energy: -1.591 local terms energy: -152.960200 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -538.927133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.927133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.048845 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -152.709 Base-Backbone interact. energy: 2.042 local terms energy: -139.664244 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -509.809546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.809546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.979502 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -136.119 Base-Backbone interact. energy: 3.686 local terms energy: -141.639231 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -520.066079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.066079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.819438 (E_RNA) where: Base-Base interactions energy: -382.590 where: short stacking energy: -134.071 Base-Backbone interact. energy: 0.563 local terms energy: -138.792317 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -510.183102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.183102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.861207 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -145.929 Base-Backbone interact. energy: 1.826 local terms energy: -121.839277 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -505.441092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.402038 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.832 local terms energy: -136.734437 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -480.715888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.715888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.154662 (E_RNA) where: Base-Base interactions energy: -351.390 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.071 local terms energy: -133.693288 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -440.365403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.365403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.608537 (E_RNA) where: Base-Base interactions energy: -326.391 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.063 local terms energy: -118.154577 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -596.978074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069353 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.003 local terms energy: -169.839353 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.416 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: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -551.107180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.107180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740629 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.371 local terms energy: -146.409924 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -545.665549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517750 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -148.541 Base-Backbone interact. energy: 1.969 local terms energy: -152.181040 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -530.822073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.155260 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -146.086 Base-Backbone interact. energy: 0.581 local terms energy: -141.790211 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -521.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.344768 (E_RNA) where: Base-Base interactions energy: -389.908 where: short stacking energy: -143.101 Base-Backbone interact. energy: -0.959 local terms energy: -135.477896 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 4.614 (S_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: 107 Temperature: 1.150000 Total energy: -523.785402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.785402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.413224 (E_RNA) where: Base-Base interactions energy: -387.710 where: short stacking energy: -143.468 Base-Backbone interact. energy: 6.189 local terms energy: -143.019870 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -505.729342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.729342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.341941 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -136.083 Base-Backbone interact. energy: 0.802 local terms energy: -140.003086 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -489.581955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.581955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.645086 (E_RNA) where: Base-Base interactions energy: -356.863 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.217 local terms energy: -134.564740 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -493.347912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.347912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.789183 (E_RNA) where: Base-Base interactions energy: -364.163 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.920 local terms energy: -131.705830 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -38.313 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -442.001439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.001439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.384251 (E_RNA) where: Base-Base interactions energy: -328.555 where: short stacking energy: -127.237 Base-Backbone interact. energy: 2.165 local terms energy: -122.295931 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -589.207320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551805 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.001 local terms energy: -160.437339 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -553.221275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.221275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547365 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -146.113 Base-Backbone interact. energy: -0.388 local terms energy: -151.171475 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -540.196824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.215416 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -144.704 Base-Backbone interact. energy: 0.624 local terms energy: -140.918313 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -38.934 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -530.524961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.524961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.175402 (E_RNA) where: Base-Base interactions energy: -390.020 where: short stacking energy: -147.360 Base-Backbone interact. energy: 1.466 local terms energy: -143.622029 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 1.650 (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: 108 Temperature: 1.100000 Total energy: -519.060448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.060448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.677745 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.519 local terms energy: -143.744273 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -514.258136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.258136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984668 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.612 local terms energy: -132.496683 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 4.727 (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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -502.022256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.022256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.491192 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -129.849 Base-Backbone interact. energy: 1.771 local terms energy: -137.419644 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -474.278511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.278511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.394818 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -128.446 Base-Backbone interact. energy: 3.304 local terms energy: -130.584258 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -498.089813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.678404 (E_RNA) where: Base-Base interactions energy: -368.196 where: short stacking energy: -135.402 Base-Backbone interact. energy: 0.019 local terms energy: -130.501310 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -37.829 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -433.062861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.062861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.567006 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -121.607 Base-Backbone interact. energy: 2.455 local terms energy: -121.291221 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -589.536838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602299 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.000 local terms energy: -164.236386 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -554.883761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166498 (E_RNA) where: Base-Base interactions energy: -408.994 where: short stacking energy: -148.318 Base-Backbone interact. energy: 1.223 local terms energy: -147.395831 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -536.596953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.596953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.826542 (E_RNA) where: Base-Base interactions energy: -390.626 where: short stacking energy: -144.170 Base-Backbone interact. energy: -1.167 local terms energy: -146.034355 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -41.241 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -528.743438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.743438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.785921 (E_RNA) where: Base-Base interactions energy: -384.664 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.442 local terms energy: -144.678958 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -43.834 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -526.761478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296452 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -149.949 Base-Backbone interact. energy: 2.137 local terms energy: -143.491985 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -517.471472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.471472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.774933 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -140.598 Base-Backbone interact. energy: 1.269 local terms energy: -134.502739 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -38.111 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: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -498.850133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.850133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565106 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -143.359 Base-Backbone interact. energy: 0.869 local terms energy: -127.209814 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -493.692938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.692938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047075 (E_RNA) where: Base-Base interactions energy: -378.188 where: short stacking energy: -140.092 Base-Backbone interact. energy: 2.064 local terms energy: -122.922552 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -464.932975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.932975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.646419 (E_RNA) where: Base-Base interactions energy: -336.467 where: short stacking energy: -119.421 Base-Backbone interact. energy: 2.381 local terms energy: -133.560077 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -420.010811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.010811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.741338 (E_RNA) where: Base-Base interactions energy: -314.742 where: short stacking energy: -109.873 Base-Backbone interact. energy: 1.726 local terms energy: -109.725300 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.304010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481079 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.001 local terms energy: -165.869569 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -551.249336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.249336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.765746 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -141.780 Base-Backbone interact. energy: 1.217 local terms energy: -158.301009 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -40.497 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -539.198659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956969 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.303 local terms energy: -143.636074 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -529.804022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.804022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.739010 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -146.053 Base-Backbone interact. energy: 0.532 local terms energy: -142.514023 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -510.353527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.353527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.118267 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -144.781 Base-Backbone interact. energy: -0.124 local terms energy: -140.845669 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -40.696 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -515.691189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.640501 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -142.708 Base-Backbone interact. energy: 2.725 local terms energy: -134.572138 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -508.369302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.369302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.500929 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.708 local terms energy: -135.472781 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -494.858788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.479046 (E_RNA) where: Base-Base interactions energy: -367.307 where: short stacking energy: -134.472 Base-Backbone interact. energy: 0.267 local terms energy: -128.438695 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -36.252 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -476.763795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.763795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.963493 (E_RNA) where: Base-Base interactions energy: -359.235 where: short stacking energy: -135.519 Base-Backbone interact. energy: 1.199 local terms energy: -120.928217 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -439.213600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.213600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.666477 (E_RNA) where: Base-Base interactions energy: -323.847 where: short stacking energy: -115.851 Base-Backbone interact. energy: -0.832 local terms energy: -117.987766 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -595.471512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669623 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.012 local terms energy: -159.974953 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -536.399772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077656 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -143.054 Base-Backbone interact. energy: 0.863 local terms energy: -144.971967 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -40.196 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -550.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959276 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -144.461 Base-Backbone interact. energy: 1.062 local terms energy: -155.533024 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -41.966 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -515.010244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.010244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.580287 (E_RNA) where: Base-Base interactions energy: -370.662 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.967 local terms energy: -145.951583 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -529.926432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.597028 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -140.436 Base-Backbone interact. energy: -1.233 local terms energy: -144.875931 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -496.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.447764 (E_RNA) where: Base-Base interactions energy: -370.832 where: short stacking energy: -132.947 Base-Backbone interact. energy: 1.250 local terms energy: -128.865800 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -512.309896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.309896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951132 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -142.114 Base-Backbone interact. energy: 0.732 local terms energy: -134.436305 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -478.123939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.123939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.561234 (E_RNA) where: Base-Base interactions energy: -355.543 where: short stacking energy: -127.370 Base-Backbone interact. energy: 3.505 local terms energy: -126.523141 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -494.430400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.430400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.967459 (E_RNA) where: Base-Base interactions energy: -362.276 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.504 local terms energy: -140.187636 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -434.676707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.676707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.720103 (E_RNA) where: Base-Base interactions energy: -320.518 where: short stacking energy: -123.899 Base-Backbone interact. energy: 0.164 local terms energy: -124.365864 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -598.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401287 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -170.113613 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -545.602161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545579 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -146.296 Base-Backbone interact. energy: 1.899 local terms energy: -151.085717 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -541.800743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.800743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.266143 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -144.941 Base-Backbone interact. energy: 1.116 local terms energy: -150.411958 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -527.460548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.460548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.705325 (E_RNA) where: Base-Base interactions energy: -387.997 where: short stacking energy: -135.494 Base-Backbone interact. energy: 1.637 local terms energy: -144.345851 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -514.589392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.589392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.838538 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.866 local terms energy: -137.137723 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 5.249 (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: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -510.625653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020650 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -135.918 Base-Backbone interact. energy: 0.637 local terms energy: -135.878010 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -470.574613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.574613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.487375 (E_RNA) where: Base-Base interactions energy: -356.000 where: short stacking energy: -123.394 Base-Backbone interact. energy: 1.176 local terms energy: -117.664247 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -497.624477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.624477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.566397 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -139.129 Base-Backbone interact. energy: 0.180 local terms energy: -130.311742 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -472.023554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.023554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.092126 (E_RNA) where: Base-Base interactions energy: -358.220 where: short stacking energy: -134.906 Base-Backbone interact. energy: 0.111 local terms energy: -116.982918 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -446.319165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.319165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.096550 (E_RNA) where: Base-Base interactions energy: -338.506 where: short stacking energy: -114.836 Base-Backbone interact. energy: 1.950 local terms energy: -110.540512 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -591.225843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618359 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.007 local terms energy: -161.698522 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -554.605017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.605017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182437 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.743 local terms energy: -149.652481 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -545.569592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.182586 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -148.684 Base-Backbone interact. energy: 0.888 local terms energy: -156.559784 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -525.155257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.155257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.169357 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -138.552 Base-Backbone interact. energy: 0.374 local terms energy: -142.375872 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 4.014 (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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -514.107664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.107664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654246 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -139.221 Base-Backbone interact. energy: 0.647 local terms energy: -138.820230 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -35.176 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -511.948162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.948162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.110925 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -135.351 Base-Backbone interact. energy: 2.699 local terms energy: -139.287030 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -474.059344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.059344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216343 (E_RNA) where: Base-Base interactions energy: -342.611 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.205 local terms energy: -132.400440 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -473.503718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.503718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.849189 (E_RNA) where: Base-Base interactions energy: -357.386 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.968 local terms energy: -116.495055 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -507.566481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.566481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.496112 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -137.735 Base-Backbone interact. energy: 1.815 local terms energy: -137.594566 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -42.433 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -441.015130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.015130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.811789 (E_RNA) where: Base-Base interactions energy: -326.614 where: short stacking energy: -125.206 Base-Backbone interact. energy: 0.727 local terms energy: -121.924755 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -34.359 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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -594.631021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289739 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.002 local terms energy: -166.850865 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -51.876 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: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -557.576319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142516 (E_RNA) where: Base-Base interactions energy: -399.727 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.815 local terms energy: -157.601035 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -541.900376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.265366 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -146.555 Base-Backbone interact. energy: 1.139 local terms energy: -149.015192 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 3.365 (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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -523.057328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.057328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.514712 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -140.471 Base-Backbone interact. energy: 0.738 local terms energy: -147.134190 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -515.211971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.211971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.534404 (E_RNA) where: Base-Base interactions energy: -367.338 where: short stacking energy: -135.338 Base-Backbone interact. energy: 1.496 local terms energy: -151.693293 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -515.150604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.150604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.632705 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -134.367 Base-Backbone interact. energy: 1.051 local terms energy: -141.767396 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -475.187287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.187287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.552776 (E_RNA) where: Base-Base interactions energy: -347.916 where: short stacking energy: -131.228 Base-Backbone interact. energy: 0.920 local terms energy: -132.556609 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -474.582111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.582111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.004109 (E_RNA) where: Base-Base interactions energy: -341.623 where: short stacking energy: -123.743 Base-Backbone interact. energy: 0.227 local terms energy: -135.913159 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -495.488386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.488386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.027453 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -137.339 Base-Backbone interact. energy: -0.770 local terms energy: -121.940759 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -444.899480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.899480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.057325 (E_RNA) where: Base-Base interactions energy: -323.141 where: short stacking energy: -118.406 Base-Backbone interact. energy: 0.746 local terms energy: -127.662572 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -590.013189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079093 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.005 local terms energy: -158.946873 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -52.037 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -542.412648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.412648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664101 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -145.266 Base-Backbone interact. energy: 2.214 local terms energy: -152.596753 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -41.889 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: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -537.331023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793254 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -142.088 Base-Backbone interact. energy: -0.501 local terms energy: -143.344219 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -41.661 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: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -516.929589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.929589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904723 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -138.864 Base-Backbone interact. energy: 0.584 local terms energy: -138.354602 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -36.627 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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -505.734957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.734957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.532867 (E_RNA) where: Base-Base interactions energy: -375.460 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.443 local terms energy: -134.629216 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -487.347848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.347848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.343946 (E_RNA) where: Base-Base interactions energy: -365.100 where: short stacking energy: -131.704 Base-Backbone interact. energy: -1.464 local terms energy: -128.780498 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -497.639535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.639535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.633974 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.361 local terms energy: -137.972345 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -484.945872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.945872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.235000 (E_RNA) where: Base-Base interactions energy: -356.561 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.239 local terms energy: -135.435669 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -498.682364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.326531 (E_RNA) where: Base-Base interactions energy: -369.157 where: short stacking energy: -139.001 Base-Backbone interact. energy: -0.015 local terms energy: -130.153836 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -422.795374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.905286 (E_RNA) where: Base-Base interactions energy: -315.664 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.487 local terms energy: -110.754304 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -591.727632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063679 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.001 local terms energy: -164.471373 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -547.775642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334315 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.377 local terms energy: -143.353312 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -552.631221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.994369 (E_RNA) where: Base-Base interactions energy: -400.166 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.913 local terms energy: -151.914790 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -38.494 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -523.558009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.558009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.160220 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.428 local terms energy: -148.974251 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -37.643 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -523.015027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.015027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.308946 (E_RNA) where: Base-Base interactions energy: -384.883 where: short stacking energy: -138.727 Base-Backbone interact. energy: 0.110 local terms energy: -141.535363 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -508.346374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.346374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.612951 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -136.592 Base-Backbone interact. energy: 0.209 local terms energy: -143.405327 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -517.992008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.992008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.349177 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.168 local terms energy: -140.851810 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -503.997587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.997587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.817523 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -128.657 Base-Backbone interact. energy: 0.100 local terms energy: -133.066792 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -493.311996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897219 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -140.798 Base-Backbone interact. energy: 3.380 local terms energy: -118.445161 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -418.337514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.337514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.743359 (E_RNA) where: Base-Base interactions energy: -320.397 where: short stacking energy: -118.343 Base-Backbone interact. energy: 0.152 local terms energy: -104.499138 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -591.217711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385036 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.002 local terms energy: -166.857792 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -53.461 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -552.645899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.899993 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.891 local terms energy: -138.565617 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -534.636565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647088 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -142.560 Base-Backbone interact. energy: 3.912 local terms energy: -145.030233 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -37.955 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: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -537.403842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.403842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825787 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -141.267 Base-Backbone interact. energy: 3.254 local terms energy: -149.210957 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -40.972 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -523.495420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.252379 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.515 local terms energy: -142.247457 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -522.747381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.747381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169395 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -137.769 Base-Backbone interact. energy: 0.374 local terms energy: -143.437388 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -495.854542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.854542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.214018 (E_RNA) where: Base-Base interactions energy: -371.302 where: short stacking energy: -134.447 Base-Backbone interact. energy: 0.384 local terms energy: -126.296459 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -505.363486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.363486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.810523 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.113 local terms energy: -143.822283 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -487.227960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.227960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.805696 (E_RNA) where: Base-Base interactions energy: -366.091 where: short stacking energy: -132.807 Base-Backbone interact. energy: 3.988 local terms energy: -126.703461 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -38.369 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: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -413.234552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.234552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744628 (E_RNA) where: Base-Base interactions energy: -307.680 where: short stacking energy: -106.993 Base-Backbone interact. energy: 8.503 local terms energy: -123.567875 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -591.916526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.916526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.071439 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.043 local terms energy: -161.988961 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.388 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -552.708398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.379256 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -148.062 Base-Backbone interact. energy: 1.372 local terms energy: -149.350329 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -526.155105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.155105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997731 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -144.681 Base-Backbone interact. energy: 2.267 local terms energy: -135.029657 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -540.246651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.246651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159486 (E_RNA) where: Base-Base interactions energy: -392.629 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.004 local terms energy: -150.526741 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -42.533 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -525.837725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.837725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884835 (E_RNA) where: Base-Base interactions energy: -393.293 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.803 local terms energy: -133.788731 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -40.372 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -515.839342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.839342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.520475 (E_RNA) where: Base-Base interactions energy: -375.316 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.295 local terms energy: -140.910068 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -510.353404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.353404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.806605 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.004 local terms energy: -133.707796 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.760 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -477.024310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.024310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.329232 (E_RNA) where: Base-Base interactions energy: -358.456 where: short stacking energy: -126.578 Base-Backbone interact. energy: 6.751 local terms energy: -127.623996 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.372 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -483.969965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.969965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.998527 (E_RNA) where: Base-Base interactions energy: -356.155 where: short stacking energy: -133.948 Base-Backbone interact. energy: 0.066 local terms energy: -128.909963 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -37.689 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -412.784658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.784658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.685200 (E_RNA) where: Base-Base interactions energy: -310.221 where: short stacking energy: -114.694 Base-Backbone interact. energy: 0.581 local terms energy: -109.045112 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -594.691783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.049376 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.122 local terms energy: -161.013993 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.557 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -551.083200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.083200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828958 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -155.203 Base-Backbone interact. energy: 1.395 local terms energy: -146.563770 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -530.099236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.099236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.803148 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -137.841 Base-Backbone interact. energy: 1.402 local terms energy: -140.066832 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -540.164804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.483539 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -140.924 Base-Backbone interact. energy: 1.312 local terms energy: -147.881196 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -535.327993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.327993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.706300 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -139.878 Base-Backbone interact. energy: 1.214 local terms energy: -141.770171 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -41.929 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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -522.914552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.914552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.372348 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.046 local terms energy: -137.323765 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -40.695 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: 119 Temperature: 1.200000 Total energy: -492.417782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.417782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.992745 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.935 local terms energy: -119.571448 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -481.246038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.303633 (E_RNA) where: Base-Base interactions energy: -348.458 where: short stacking energy: -133.859 Base-Backbone interact. energy: 0.157 local terms energy: -140.002433 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -479.929491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.929491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.812596 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -135.142 Base-Backbone interact. energy: 1.534 local terms energy: -116.250657 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -413.681507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.681507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.619330 (E_RNA) where: Base-Base interactions energy: -309.029 where: short stacking energy: -114.574 Base-Backbone interact. energy: 4.338 local terms energy: -117.927907 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -603.514089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.625315 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.281 local terms energy: -170.264391 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -553.657972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787934 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -150.705 Base-Backbone interact. energy: 7.345 local terms energy: -153.435113 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -40.028 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -532.947264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.947264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.850839 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -145.416 Base-Backbone interact. energy: 1.295 local terms energy: -140.244150 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -37.846 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -530.103068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.103068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.842305 (E_RNA) where: Base-Base interactions energy: -395.838 where: short stacking energy: -140.800 Base-Backbone interact. energy: 1.907 local terms energy: -136.911062 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -36.057 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -534.790062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.790062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297863 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.001 local terms energy: -160.215765 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -42.893 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: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -527.522466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.522466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.925618 (E_RNA) where: Base-Base interactions energy: -384.977 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.629 local terms energy: -142.319944 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -515.841797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.841797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.394386 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -140.828 Base-Backbone interact. energy: 2.106 local terms energy: -135.252206 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -497.357730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.357730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.158661 (E_RNA) where: Base-Base interactions energy: -363.275 where: short stacking energy: -131.916 Base-Backbone interact. energy: -1.514 local terms energy: -133.368908 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -470.875414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.875414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916437 (E_RNA) where: Base-Base interactions energy: -343.722 where: short stacking energy: -129.155 Base-Backbone interact. energy: 1.508 local terms energy: -131.701865 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -407.107395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.107395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.565889 (E_RNA) where: Base-Base interactions energy: -303.204 where: short stacking energy: -107.892 Base-Backbone interact. energy: 1.077 local terms energy: -107.438433 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -594.693941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062541 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.000 local terms energy: -159.866281 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.534 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -553.572076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.227493 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -148.742 Base-Backbone interact. energy: 1.585 local terms energy: -164.369787 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -44.026 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -523.108159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.094456 (E_RNA) where: Base-Base interactions energy: -376.862 where: short stacking energy: -137.165 Base-Backbone interact. energy: 1.185 local terms energy: -148.417668 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -41.581 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -530.492392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.009299 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -141.942 Base-Backbone interact. energy: 0.406 local terms energy: -133.863572 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -522.759832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.759832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.398879 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.044 local terms energy: -138.492456 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -531.815544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.815544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.608677 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -140.366 Base-Backbone interact. energy: 1.070 local terms energy: -140.243606 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -40.229 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: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -511.318391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.318391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.039705 (E_RNA) where: Base-Base interactions energy: -382.366 where: short stacking energy: -139.587 Base-Backbone interact. energy: 1.147 local terms energy: -131.820122 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -489.027796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.027796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.467687 (E_RNA) where: Base-Base interactions energy: -366.100 where: short stacking energy: -132.547 Base-Backbone interact. energy: -0.852 local terms energy: -127.515988 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -36.902 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -500.898666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.898666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.876785 (E_RNA) where: Base-Base interactions energy: -374.822 where: short stacking energy: -139.776 Base-Backbone interact. energy: 1.573 local terms energy: -128.628488 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -37.690 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -381.562349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.562349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.578049 (E_RNA) where: Base-Base interactions energy: -277.433 where: short stacking energy: -103.082 Base-Backbone interact. energy: 5.360 local terms energy: -115.505109 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 6.016 (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: 122 Temperature: 0.900000 Total energy: -599.378130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417052 (E_RNA) where: Base-Base interactions energy: -439.685 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.176 local terms energy: -159.555615 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -546.238805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.682491 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.261 local terms energy: -150.729069 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -529.212850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.212850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189306 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -141.398 Base-Backbone interact. energy: 0.530 local terms energy: -146.767442 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -523.503052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.503052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.756592 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -138.135 Base-Backbone interact. energy: 0.838 local terms energy: -154.858021 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -514.322034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.322034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.612989 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.041 local terms energy: -140.183571 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -36.183 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -510.893731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485826 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.049 local terms energy: -132.429597 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -499.032667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.032667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.775048 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -137.651 Base-Backbone interact. energy: 0.139 local terms energy: -132.876855 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -488.280014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.280014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.315315 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -131.248 Base-Backbone interact. energy: 2.176 local terms energy: -129.275447 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -41.894 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -496.674906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.674906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.368249 (E_RNA) where: Base-Base interactions energy: -367.733 where: short stacking energy: -137.930 Base-Backbone interact. energy: 6.185 local terms energy: -135.820426 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -393.787441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.365106 (E_RNA) where: Base-Base interactions energy: -306.439 where: short stacking energy: -101.109 Base-Backbone interact. energy: 8.495 local terms energy: -105.662972 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -593.054991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323204 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -163.222778 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -561.192776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.192776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.242816 (E_RNA) where: Base-Base interactions energy: -410.443 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.037 local terms energy: -151.508025 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -529.392132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.392132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831472 (E_RNA) where: Base-Base interactions energy: -381.914 where: short stacking energy: -142.452 Base-Backbone interact. energy: 0.313 local terms energy: -149.230490 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -517.814021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.635065 (E_RNA) where: Base-Base interactions energy: -377.533 where: short stacking energy: -138.910 Base-Backbone interact. energy: 0.446 local terms energy: -143.547877 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -39.102 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -522.387580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.387580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084357 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -143.158 Base-Backbone interact. energy: 2.522 local terms energy: -135.920541 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -498.815859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.815859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.369975 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -144.593 Base-Backbone interact. energy: 1.721 local terms energy: -128.516518 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -506.064099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.064099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.926679 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.127 local terms energy: -131.769671 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -36.922 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -492.817052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.581081 (E_RNA) where: Base-Base interactions energy: -359.747 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.088 local terms energy: -133.746364 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -482.225649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.225649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.812521 (E_RNA) where: Base-Base interactions energy: -348.756 where: short stacking energy: -121.175 Base-Backbone interact. energy: 1.347 local terms energy: -137.403656 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -395.699312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.699312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.509913 (E_RNA) where: Base-Base interactions energy: -299.302 where: short stacking energy: -111.076 Base-Backbone interact. energy: -1.041 local terms energy: -101.819997 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -588.903889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157133 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.122 local terms energy: -162.216102 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -552.602664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.602664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902729 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.384 local terms energy: -141.085181 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -540.009043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.009043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792953 (E_RNA) where: Base-Base interactions energy: -385.368 where: short stacking energy: -143.720 Base-Backbone interact. energy: -1.139 local terms energy: -155.285609 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -535.878078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479979 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -145.065 Base-Backbone interact. energy: 1.408 local terms energy: -140.338008 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.591 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -529.995460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.395232 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -137.051 Base-Backbone interact. energy: 1.350 local terms energy: -145.152490 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -491.384342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.384342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893882 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.101 local terms energy: -126.146047 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -493.452952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.452952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258360 (E_RNA) where: Base-Base interactions energy: -355.868 where: short stacking energy: -125.272 Base-Backbone interact. energy: 1.534 local terms energy: -139.924766 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -36.336 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -491.655905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.655905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857773 (E_RNA) where: Base-Base interactions energy: -359.806 where: short stacking energy: -130.979 Base-Backbone interact. energy: 0.957 local terms energy: -134.009503 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -482.534840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.422034 (E_RNA) where: Base-Base interactions energy: -351.713 where: short stacking energy: -136.419 Base-Backbone interact. energy: -1.113 local terms energy: -134.596074 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -402.476428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.476428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.510765 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -115.408 Base-Backbone interact. energy: 3.576 local terms energy: -111.737561 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -589.281232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.281232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448580 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.003 local terms energy: -156.868781 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.378 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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -543.396589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.561116 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.502 local terms energy: -149.421836 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -542.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010084 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.790 local terms energy: -154.572368 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -520.869043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.765205 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -142.850 Base-Backbone interact. energy: 2.095 local terms energy: -152.196642 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -517.071095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.071095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.977563 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -148.547 Base-Backbone interact. energy: 0.643 local terms energy: -128.330606 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -37.679 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -504.382735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.382735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.190275 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -137.008 Base-Backbone interact. energy: 1.488 local terms energy: -137.576569 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -499.671757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.671757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.659386 (E_RNA) where: Base-Base interactions energy: -363.299 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.157 local terms energy: -140.203122 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -504.342849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.342849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574214 (E_RNA) where: Base-Base interactions energy: -365.792 where: short stacking energy: -140.348 Base-Backbone interact. energy: -2.903 local terms energy: -136.879075 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -38.484 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -487.105643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.105643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.222193 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.396 local terms energy: -130.716495 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -38.543 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -374.479167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.479167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.031630 (E_RNA) where: Base-Base interactions energy: -274.667 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.718 local terms energy: -108.348545 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -590.754922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.754922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336121 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.001 local terms energy: -167.880219 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -548.976053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.976053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254549 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.363 local terms energy: -145.000873 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -535.040068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.040068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.866274 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -145.554 Base-Backbone interact. energy: 1.219 local terms energy: -144.293692 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -40.131 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: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -533.127795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608717 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -148.282 Base-Backbone interact. energy: -1.438 local terms energy: -148.128454 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -515.321271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.321271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.779889 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -131.360 Base-Backbone interact. energy: 2.098 local terms energy: -143.248014 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -537.877511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.721810 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -139.111 Base-Backbone interact. energy: 0.444 local terms energy: -148.892716 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -506.968785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.968785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.595777 (E_RNA) where: Base-Base interactions energy: -378.186 where: short stacking energy: -140.486 Base-Backbone interact. energy: -0.289 local terms energy: -131.896606 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -489.740803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.740803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.698692 (E_RNA) where: Base-Base interactions energy: -372.967 where: short stacking energy: -133.357 Base-Backbone interact. energy: 1.652 local terms energy: -119.384420 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -488.602450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.602450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.662467 (E_RNA) where: Base-Base interactions energy: -352.832 where: short stacking energy: -130.427 Base-Backbone interact. energy: 0.006 local terms energy: -137.836278 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -38.166 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -402.225378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.225378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.937463 (E_RNA) where: Base-Base interactions energy: -295.903 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.083 local terms energy: -113.951709 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -30.008 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -598.190042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.190042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635989 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.001 local terms energy: -163.701926 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.007 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -553.218592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639971 (E_RNA) where: Base-Base interactions energy: -399.509 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.514 local terms energy: -153.616098 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -535.865799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.865799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.001720 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.521 local terms energy: -136.173241 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -533.551544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.183962 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -140.200 Base-Backbone interact. energy: -0.056 local terms energy: -148.237408 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -526.318633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.717161 (E_RNA) where: Base-Base interactions energy: -393.585 where: short stacking energy: -138.081 Base-Backbone interact. energy: 2.775 local terms energy: -135.906760 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -516.877702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.877702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298190 (E_RNA) where: Base-Base interactions energy: -379.297 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.055 local terms energy: -138.018448 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -512.750154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.750154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.723781 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.786 local terms energy: -137.165919 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -41.032 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -500.291531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.291531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.049737 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.166 local terms energy: -134.324721 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -459.581803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.581803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.293979 (E_RNA) where: Base-Base interactions energy: -340.260 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.333 local terms energy: -119.700975 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -405.109584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.109584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.904124 (E_RNA) where: Base-Base interactions energy: -300.410 where: short stacking energy: -101.579 Base-Backbone interact. energy: -1.809 local terms energy: -108.943777 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -593.261432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315284 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.000 local terms energy: -160.142621 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.587 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -542.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049932 (E_RNA) where: Base-Base interactions energy: -388.936 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.630 local terms energy: -155.483960 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -40.142 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -532.857008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.857008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.029082 (E_RNA) where: Base-Base interactions energy: -389.311 where: short stacking energy: -141.398 Base-Backbone interact. energy: 1.104 local terms energy: -144.822251 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -542.687023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.427373 (E_RNA) where: Base-Base interactions energy: -391.105 where: short stacking energy: -147.833 Base-Backbone interact. energy: 1.333 local terms energy: -153.655132 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -536.696414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.696414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.740211 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -142.397 Base-Backbone interact. energy: 2.969 local terms energy: -145.366936 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -508.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930762 (E_RNA) where: Base-Base interactions energy: -379.051 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.171 local terms energy: -129.709338 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.391 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: 128 Temperature: 1.200000 Total energy: -516.259568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.729293 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.817 local terms energy: -132.466361 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -479.522701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.522701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.589885 (E_RNA) where: Base-Base interactions energy: -351.681 where: short stacking energy: -128.467 Base-Backbone interact. energy: 1.795 local terms energy: -134.703335 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -481.500276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.500276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.800025 (E_RNA) where: Base-Base interactions energy: -362.608 where: short stacking energy: -127.110 Base-Backbone interact. energy: -0.198 local terms energy: -119.993263 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -38.922 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -378.811051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.811051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.651483 (E_RNA) where: Base-Base interactions energy: -272.872 where: short stacking energy: -96.103 Base-Backbone interact. energy: 0.358 local terms energy: -114.136997 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. 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: -595.507666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.507666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628424 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.001 local terms energy: -175.241545 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -542.211800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.497533 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.818 local terms energy: -144.726829 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -40.639 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -533.794690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.794690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636549 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -147.901 Base-Backbone interact. energy: -1.060 local terms energy: -139.732453 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -544.479328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.479328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.862506 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -146.773 Base-Backbone interact. energy: -1.706 local terms energy: -150.941949 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -41.324 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -523.705604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.807717 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -132.966 Base-Backbone interact. energy: 0.568 local terms energy: -149.924337 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -509.067732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.067732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.712513 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.042 local terms energy: -128.392358 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -526.211551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.211551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.301550 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -144.758 Base-Backbone interact. energy: 6.569 local terms energy: -138.755323 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -488.593261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.593261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.789742 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -129.029 Base-Backbone interact. energy: 1.022 local terms energy: -133.662745 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -39.374 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -468.988296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.988296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.969348 (E_RNA) where: Base-Base interactions energy: -354.033 where: short stacking energy: -128.785 Base-Backbone interact. energy: 0.667 local terms energy: -119.603125 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -394.797491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.797491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.662255 (E_RNA) where: Base-Base interactions energy: -290.129 where: short stacking energy: -107.679 Base-Backbone interact. energy: 1.054 local terms energy: -115.587256 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 9.865 (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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -594.073155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173984 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.001 local terms energy: -165.621485 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -549.852987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298468 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -144.505 Base-Backbone interact. energy: 0.600 local terms energy: -147.238894 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -548.327470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.327470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050466 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.173 local terms energy: -142.464975 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -41.489 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -521.200546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.200546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339395 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.322 local terms energy: -143.738054 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -523.198064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.198064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.423321 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.068 local terms energy: -142.328942 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -529.828475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.828475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.564520 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -147.110 Base-Backbone interact. energy: 1.389 local terms energy: -135.810498 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -503.442240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.442240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.550793 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -138.237 Base-Backbone interact. energy: 2.248 local terms energy: -126.943189 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -38.729 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -491.411267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.411267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.586825 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.702 local terms energy: -122.519380 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -396.208875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.208875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.723533 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -106.429 Base-Backbone interact. energy: -1.234 local terms energy: -116.841610 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -467.899341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.899341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.193099 (E_RNA) where: Base-Base interactions energy: -340.221 where: short stacking energy: -128.461 Base-Backbone interact. energy: 1.721 local terms energy: -134.692351 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -592.095267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.095267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298945 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.002 local terms energy: -166.736242 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -546.349931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.349931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.080218 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -153.886 Base-Backbone interact. energy: 0.584 local terms energy: -152.933145 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -531.119049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.119049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.620276 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -144.066 Base-Backbone interact. energy: 0.360 local terms energy: -143.190825 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -532.200634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.200634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.384903 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.018 local terms energy: -133.436705 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -523.887446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.887446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.341843 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.376 local terms energy: -141.168703 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -535.688033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.308827 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.531 local terms energy: -138.258652 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -39.975 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: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -516.280078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.280078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065134 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -139.897 Base-Backbone interact. energy: -1.311 local terms energy: -133.865653 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.785 (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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -481.428744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.428744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.899010 (E_RNA) where: Base-Base interactions energy: -348.130 where: short stacking energy: -123.190 Base-Backbone interact. energy: 0.020 local terms energy: -136.788834 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -381.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.565446 (E_RNA) where: Base-Base interactions energy: -288.438 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.791 local terms energy: -104.336201 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 12.341 (S_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: 131 Temperature: 1.350000 Total energy: -463.681364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.681364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.735396 (E_RNA) where: Base-Base interactions energy: -341.916 where: short stacking energy: -122.940 Base-Backbone interact. energy: -1.208 local terms energy: -124.610584 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.186 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: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -587.728844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.231251 (E_RNA) where: Base-Base interactions energy: -429.876 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.041 local terms energy: -158.313490 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -535.869233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.869233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.563755 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -148.764 Base-Backbone interact. energy: 1.991 local terms energy: -141.482029 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -39.884 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -543.119667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.535419 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -152.559 Base-Backbone interact. energy: 0.169 local terms energy: -140.709407 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -539.021901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.021901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.340870 (E_RNA) where: Base-Base interactions energy: -393.042 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.261 local terms energy: -146.541172 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -542.687494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533490 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -153.540 Base-Backbone interact. energy: 5.798 local terms energy: -146.409158 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -513.880545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.880545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.694316 (E_RNA) where: Base-Base interactions energy: -377.834 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.707 local terms energy: -136.153165 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -513.854076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.854076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400684 (E_RNA) where: Base-Base interactions energy: -375.689 where: short stacking energy: -140.793 Base-Backbone interact. energy: 2.525 local terms energy: -142.236855 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -484.948926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.948926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.647293 (E_RNA) where: Base-Base interactions energy: -366.391 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.475 local terms energy: -120.781356 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -480.686884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.686884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.263987 (E_RNA) where: Base-Base interactions energy: -357.089 where: short stacking energy: -130.365 Base-Backbone interact. energy: 1.052 local terms energy: -126.226653 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 1.577 (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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -366.779117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.779117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.274938 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -92.414 Base-Backbone interact. energy: 3.841 local terms energy: -114.561830 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -590.714784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836791 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -163.409298 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -553.367192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.367192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.805008 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.538 local terms energy: -151.699792 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -544.582062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.582062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.975388 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -146.890 Base-Backbone interact. energy: 0.567 local terms energy: -146.609839 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -530.542696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.542696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.342792 (E_RNA) where: Base-Base interactions energy: -385.305 where: short stacking energy: -145.453 Base-Backbone interact. energy: 0.085 local terms energy: -148.122561 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -527.476774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.476774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.256422 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.036 local terms energy: -128.033865 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -513.958532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.958532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015350 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -135.870 Base-Backbone interact. energy: 1.132 local terms energy: -140.292300 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -500.529777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.529777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.629442 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -130.634 Base-Backbone interact. energy: 1.592 local terms energy: -136.731014 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -489.447696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.447696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.827497 (E_RNA) where: Base-Base interactions energy: -352.946 where: short stacking energy: -125.297 Base-Backbone interact. energy: -1.011 local terms energy: -135.870530 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -469.917544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.917544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766003 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -129.681 Base-Backbone interact. energy: 0.149 local terms energy: -135.585350 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -382.739703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.739703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.266921 (E_RNA) where: Base-Base interactions energy: -277.404 where: short stacking energy: -90.883 Base-Backbone interact. energy: 1.026 local terms energy: -115.888574 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 9.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -585.071022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320861 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -157.831703 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -551.055538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577677 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -149.402 Base-Backbone interact. energy: -1.252 local terms energy: -152.027121 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -534.521564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.521564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.296609 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -142.491 Base-Backbone interact. energy: -1.566 local terms energy: -149.286875 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -526.838124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.750660 (E_RNA) where: Base-Base interactions energy: -390.311 where: short stacking energy: -148.455 Base-Backbone interact. energy: 2.608 local terms energy: -141.046849 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -526.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.313798 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -140.995 Base-Backbone interact. energy: 1.413 local terms energy: -143.957226 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -523.123870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.123870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.928614 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.036 local terms energy: -138.285849 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -492.238434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.062518 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -135.695 Base-Backbone interact. energy: 3.300 local terms energy: -135.321307 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -496.023441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.023441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.955059 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -125.248 Base-Backbone interact. energy: -0.525 local terms energy: -135.603016 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -465.984663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.984663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.345910 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.274 local terms energy: -125.895962 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -377.756923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.756923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.275972 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.516 local terms energy: -119.687999 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 9.519 (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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -587.842387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.842387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.030921 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.001 local terms energy: -160.146657 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -49.409 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -549.599089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070301 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -149.157 Base-Backbone interact. energy: 3.325 local terms energy: -150.612875 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -543.599362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.599362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.402978 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -149.457 Base-Backbone interact. energy: 0.479 local terms energy: -147.233115 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -531.986179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375481 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.094 local terms energy: -148.144423 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 4.389 (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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -525.469573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.476505 (E_RNA) where: Base-Base interactions energy: -385.169 where: short stacking energy: -143.952 Base-Backbone interact. energy: 1.462 local terms energy: -144.769556 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -518.323301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.323301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828579 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.331 local terms energy: -133.919361 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -505.474231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.897336 (E_RNA) where: Base-Base interactions energy: -362.799 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.837 local terms energy: -145.261999 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -497.937285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240985 (E_RNA) where: Base-Base interactions energy: -371.377 where: short stacking energy: -136.067 Base-Backbone interact. energy: -1.131 local terms energy: -126.732451 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.304 (S_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: 135 Temperature: 1.300000 Total energy: -466.641346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.641346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.649528 (E_RNA) where: Base-Base interactions energy: -340.185 where: short stacking energy: -126.327 Base-Backbone interact. energy: -0.857 local terms energy: -130.607474 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -367.917187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.917187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.028279 (E_RNA) where: Base-Base interactions energy: -272.931 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.371 local terms energy: -102.726278 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -588.845991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005053 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.005 local terms energy: -155.439483 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -549.137775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213776 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -152.129 Base-Backbone interact. energy: 0.325 local terms energy: -150.537389 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -538.749702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860146 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -152.042 Base-Backbone interact. energy: -1.005 local terms energy: -148.377722 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -526.470058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.470058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.106066 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -145.889 Base-Backbone interact. energy: 0.202 local terms energy: -137.693251 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -39.874 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -526.709925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.541149 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.426 local terms energy: -150.046830 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -522.648904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084164 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -142.956 Base-Backbone interact. energy: 1.891 local terms energy: -134.223703 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -494.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.294586 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -130.868 Base-Backbone interact. energy: -0.417 local terms energy: -133.938330 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -474.950846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.950846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.054419 (E_RNA) where: Base-Base interactions energy: -360.728 where: short stacking energy: -125.898 Base-Backbone interact. energy: 1.512 local terms energy: -117.838033 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -34.781 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -482.278080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.278080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.874091 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -126.961 Base-Backbone interact. energy: 3.007 local terms energy: -135.059821 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.220 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -378.318839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.318839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.421959 (E_RNA) where: Base-Base interactions energy: -283.521 where: short stacking energy: -98.731 Base-Backbone interact. energy: 0.936 local terms energy: -105.837488 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 10.103 (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: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -589.735779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.735779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994769 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.002 local terms energy: -159.369286 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -544.150836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354579 (E_RNA) where: Base-Base interactions energy: -395.878 where: short stacking energy: -147.563 Base-Backbone interact. energy: 0.772 local terms energy: -149.248030 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -530.443331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.443331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.905521 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -139.624 Base-Backbone interact. energy: 0.068 local terms energy: -146.367716 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -543.928047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367786 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.056 local terms energy: -143.182645 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -517.661254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015814 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -140.234 Base-Backbone interact. energy: 0.596 local terms energy: -139.401292 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 3.355 (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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -509.864708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.864708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459263 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -138.006 Base-Backbone interact. energy: 1.706 local terms energy: -137.893851 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -468.360885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.360885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.737176 (E_RNA) where: Base-Base interactions energy: -340.831 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.246 local terms energy: -129.660897 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -38.671 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -498.094478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.094478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.786752 (E_RNA) where: Base-Base interactions energy: -356.739 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.295 local terms energy: -141.753066 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -470.438339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.357716 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -125.285 Base-Backbone interact. energy: -0.142 local terms energy: -117.981427 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -373.360160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.246962 (E_RNA) where: Base-Base interactions energy: -274.158 where: short stacking energy: -95.052 Base-Backbone interact. energy: 0.787 local terms energy: -105.876036 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -557.693421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021812 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.523 local terms energy: -144.972543 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -42.281 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -594.720275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501771 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.122 local terms energy: -173.737931 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -51.047 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -545.254816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610859 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -149.760 Base-Backbone interact. energy: 2.424 local terms energy: -151.361271 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -522.714895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.714895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.098049 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.384 local terms energy: -140.035189 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -38.254 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: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -523.922446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.093777 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -138.354 Base-Backbone interact. energy: 0.664 local terms energy: -131.264610 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -521.686072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.686072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952614 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -132.897 Base-Backbone interact. energy: 0.320 local terms energy: -133.377062 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -41.484 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -496.645452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.645452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.748144 (E_RNA) where: Base-Base interactions energy: -373.333 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.024 local terms energy: -125.391409 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -484.834459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.553808 (E_RNA) where: Base-Base interactions energy: -352.464 where: short stacking energy: -127.631 Base-Backbone interact. energy: -0.292 local terms energy: -134.797778 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -491.657807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.657807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.143196 (E_RNA) where: Base-Base interactions energy: -358.425 where: short stacking energy: -121.512 Base-Backbone interact. energy: 1.014 local terms energy: -135.731442 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -358.974426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.974426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.792565 (E_RNA) where: Base-Base interactions energy: -262.807 where: short stacking energy: -85.619 Base-Backbone interact. energy: 1.850 local terms energy: -112.835606 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 14.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -559.517430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770249 (E_RNA) where: Base-Base interactions energy: -408.189 where: short stacking energy: -149.843 Base-Backbone interact. energy: -1.524 local terms energy: -150.056754 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -40.556 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: 139 Temperature: 0.950000 Total energy: -588.333731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.432726 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.000 local terms energy: -166.948172 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -551.192527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.192527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.169392 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.136 local terms energy: -155.898484 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -42.723 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: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -552.434907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.434907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.751562 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -147.776 Base-Backbone interact. energy: 0.715 local terms energy: -151.079013 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -512.976944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.976944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.438020 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -136.269 Base-Backbone interact. energy: 0.326 local terms energy: -133.921811 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -508.908326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.157395 (E_RNA) where: Base-Base interactions energy: -376.260 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.161 local terms energy: -134.736082 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -37.865 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -475.274304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.274304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.000666 (E_RNA) where: Base-Base interactions energy: -350.873 where: short stacking energy: -129.521 Base-Backbone interact. energy: -0.359 local terms energy: -126.768925 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -468.812871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.812871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.578747 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -125.310 Base-Backbone interact. energy: -0.958 local terms energy: -125.683864 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -461.083229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.083229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.779262 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -121.430 Base-Backbone interact. energy: 0.241 local terms energy: -111.832443 where: bonds (distance) C4'-P energy: -8.556 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 1.696 (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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -379.768372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.768372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.635872 (E_RNA) where: Base-Base interactions energy: -281.367 where: short stacking energy: -104.182 Base-Backbone interact. energy: 0.023 local terms energy: -107.255406 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -592.327375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649550 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -157.069421 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -554.941489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.239414 (E_RNA) where: Base-Base interactions energy: -407.637 where: short stacking energy: -155.641 Base-Backbone interact. energy: -1.286 local terms energy: -146.316219 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -43.502 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -551.808346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188843 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -147.472 Base-Backbone interact. energy: 1.590 local terms energy: -157.009645 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -537.354296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.215000 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.058 local terms energy: -142.369701 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -525.030345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.030345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.358684 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.006 local terms energy: -143.548797 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -38.388 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -511.768663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.768663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.481900 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.795 local terms energy: -142.820493 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -486.243055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.243055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.707984 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.662 local terms energy: -133.470525 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -449.337757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.337757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.229507 (E_RNA) where: Base-Base interactions energy: -335.700 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.033 local terms energy: -120.497429 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -488.134936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.134936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.597412 (E_RNA) where: Base-Base interactions energy: -359.211 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.431 local terms energy: -132.955608 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -347.522950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.522950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.251712 (E_RNA) where: Base-Base interactions energy: -256.090 where: short stacking energy: -89.265 Base-Backbone interact. energy: -0.731 local terms energy: -96.431038 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -17.773 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -599.334318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403681 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.001 local terms energy: -155.452488 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -553.573506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021498 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -145.919 Base-Backbone interact. energy: 1.483 local terms energy: -149.282108 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -558.704962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.704962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.055901 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -150.419 Base-Backbone interact. energy: -1.216 local terms energy: -152.536338 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -540.317612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.317612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.514088 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.065 local terms energy: -138.521511 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -529.085540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.085540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851766 (E_RNA) where: Base-Base interactions energy: -383.489 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.026 local terms energy: -148.337638 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -500.986932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.986932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.539547 (E_RNA) where: Base-Base interactions energy: -373.807 where: short stacking energy: -136.085 Base-Backbone interact. energy: 1.303 local terms energy: -133.035663 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 4.553 (S_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: 141 Temperature: 1.200000 Total energy: -518.584970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.584970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.610839 (E_RNA) where: Base-Base interactions energy: -382.994 where: short stacking energy: -141.349 Base-Backbone interact. energy: 2.598 local terms energy: -139.215145 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -484.300768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.510154 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -128.681 Base-Backbone interact. energy: -0.874 local terms energy: -129.467193 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.516 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: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -457.781115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.781115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.385106 (E_RNA) where: Base-Base interactions energy: -340.277 where: short stacking energy: -111.586 Base-Backbone interact. energy: 1.671 local terms energy: -121.779455 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -28.409 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -343.893133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.893133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.328025 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -81.931 Base-Backbone interact. energy: 0.138 local terms energy: -112.309955 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -589.313611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601086 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.043 local terms energy: -161.149059 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -546.072899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.072899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400386 (E_RNA) where: Base-Base interactions energy: -398.186 where: short stacking energy: -147.540 Base-Backbone interact. energy: 0.053 local terms energy: -148.266805 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -39.888 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: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -539.202930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.202930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672391 (E_RNA) where: Base-Base interactions energy: -402.868 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.097 local terms energy: -137.571465 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -539.987599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274056 (E_RNA) where: Base-Base interactions energy: -404.183 where: short stacking energy: -151.085 Base-Backbone interact. energy: 2.563 local terms energy: -138.653859 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -508.426147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.376783 (E_RNA) where: Base-Base interactions energy: -367.874 where: short stacking energy: -134.245 Base-Backbone interact. energy: -0.598 local terms energy: -141.905202 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -36.918 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -514.466148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.466148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.719889 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -137.978 Base-Backbone interact. energy: -1.521 local terms energy: -132.546506 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -503.446687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.446687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.343991 (E_RNA) where: Base-Base interactions energy: -371.752 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.008 local terms energy: -133.584254 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -38.945 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -491.497320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.792216 (E_RNA) where: Base-Base interactions energy: -361.225 where: short stacking energy: -138.866 Base-Backbone interact. energy: -0.511 local terms energy: -137.056225 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -499.403342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.403342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.468717 (E_RNA) where: Base-Base interactions energy: -370.717 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.816 local terms energy: -131.935334 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -353.016590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.016590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.524589 (E_RNA) where: Base-Base interactions energy: -249.328 where: short stacking energy: -96.524 Base-Backbone interact. energy: -0.565 local terms energy: -113.631173 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -597.846875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174203 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -160.418808 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.249 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: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -553.508798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870891 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -145.246 Base-Backbone interact. energy: 0.903 local terms energy: -155.512563 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -546.253566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.253566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421492 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -149.734 Base-Backbone interact. energy: 0.604 local terms energy: -152.136410 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -540.554792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008069 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -146.369 Base-Backbone interact. energy: 2.912 local terms energy: -150.306678 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -512.365201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.365201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.551298 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -138.852 Base-Backbone interact. energy: 1.373 local terms energy: -142.444838 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -515.238706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.238706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.670601 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -136.176 Base-Backbone interact. energy: 2.295 local terms energy: -132.606372 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -42.701 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -508.851120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792768 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -138.234 Base-Backbone interact. energy: 2.513 local terms energy: -135.246448 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -497.506843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.506843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.909874 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.061 local terms energy: -112.562789 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -39.054 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: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -501.898980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.898980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.509458 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -133.417 Base-Backbone interact. energy: 8.775 local terms energy: -132.126081 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -340.751691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.125737 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -88.893 Base-Backbone interact. energy: 0.336 local terms energy: -104.291735 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 8.374 (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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -560.245428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393762 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -150.670 Base-Backbone interact. energy: 1.362 local terms energy: -150.645965 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -587.268266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.268266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394578 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.000 local terms energy: -154.851955 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -558.614788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.614788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352531 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.734 local terms energy: -154.413105 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -42.178 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -542.241028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452362 (E_RNA) where: Base-Base interactions energy: -387.730 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.003 local terms energy: -154.720098 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -531.332521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.332521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808273 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.371 local terms energy: -128.734747 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -498.972659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.972659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.082456 (E_RNA) where: Base-Base interactions energy: -364.315 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.543 local terms energy: -135.224596 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -507.277649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.050755 (E_RNA) where: Base-Base interactions energy: -380.354 where: short stacking energy: -135.082 Base-Backbone interact. energy: 0.937 local terms energy: -128.633248 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -477.980240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.980240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.289688 (E_RNA) where: Base-Base interactions energy: -354.419 where: short stacking energy: -122.775 Base-Backbone interact. energy: 4.652 local terms energy: -131.522632 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.615 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: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -478.275039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.275039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.412736 (E_RNA) where: Base-Base interactions energy: -356.417 where: short stacking energy: -133.439 Base-Backbone interact. energy: -1.003 local terms energy: -121.992664 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -295.740940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.740940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.225368 (E_RNA) where: Base-Base interactions energy: -219.471 where: short stacking energy: -66.648 Base-Backbone interact. energy: 0.500 local terms energy: -85.254372 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -558.026852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.026852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343102 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -151.871 Base-Backbone interact. energy: 0.084 local terms energy: -150.698105 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -584.957027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.957027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599457 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.000 local terms energy: -164.349658 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -538.418638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.418638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942080 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -154.208 Base-Backbone interact. energy: -1.480 local terms energy: -138.475324 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -39.407 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -527.630431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.630431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.745421 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -146.381 Base-Backbone interact. energy: 0.713 local terms energy: -138.645382 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -39.650 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -521.149649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.651556 (E_RNA) where: Base-Base interactions energy: -385.163 where: short stacking energy: -139.510 Base-Backbone interact. energy: 0.162 local terms energy: -136.650326 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -40.105 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: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -519.025874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.170470 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -143.152 Base-Backbone interact. energy: 4.323 local terms energy: -134.830904 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -486.713417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.713417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746287 (E_RNA) where: Base-Base interactions energy: -364.626 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.506 local terms energy: -122.613696 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -40.696 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -469.491962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.491962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.695854 (E_RNA) where: Base-Base interactions energy: -353.010 where: short stacking energy: -127.853 Base-Backbone interact. energy: -1.032 local terms energy: -117.653334 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -34.958 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -481.319983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.319983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.022509 (E_RNA) where: Base-Base interactions energy: -353.075 where: short stacking energy: -127.134 Base-Backbone interact. energy: 1.429 local terms energy: -130.376514 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -308.810594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.810594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.712271 (E_RNA) where: Base-Base interactions energy: -219.450 where: short stacking energy: -69.523 Base-Backbone interact. energy: 0.132 local terms energy: -103.395042 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 13.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -590.830582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.830582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118599 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.005 local terms energy: -160.785219 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.014 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -550.352891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.352891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827584 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -151.376 Base-Backbone interact. energy: 0.949 local terms energy: -145.847671 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -540.104708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.104708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.846020 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -140.863 Base-Backbone interact. energy: 0.114 local terms energy: -154.365193 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -544.579781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.579781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.467444 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -158.461 Base-Backbone interact. energy: 4.728 local terms energy: -143.928482 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -39.367 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -523.355913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.355913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.864524 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.002 local terms energy: -134.310991 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -519.782459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.782459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778314 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.389 local terms energy: -138.925955 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -515.401150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.401150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.494234 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -142.006 Base-Backbone interact. energy: 0.126 local terms energy: -132.982333 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -501.679829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.679829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.028597 (E_RNA) where: Base-Base interactions energy: -369.930 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.141 local terms energy: -132.957817 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -477.247191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.247191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118864 (E_RNA) where: Base-Base interactions energy: -353.999 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.763 local terms energy: -130.356837 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -341.228097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.228097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.731573 (E_RNA) where: Base-Base interactions energy: -265.324 where: short stacking energy: -97.617 Base-Backbone interact. energy: -0.170 local terms energy: -87.238113 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 11.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -587.795479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.951993 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.244 local terms energy: -147.883277 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -555.410101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.381572 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.328 local terms energy: -148.535030 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -42.737 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -530.556466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.556466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.365792 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -137.978 Base-Backbone interact. energy: -0.026 local terms energy: -140.483995 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -543.685159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.980498 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -145.423 Base-Backbone interact. energy: 4.287 local terms energy: -143.390921 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -528.951156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.951156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.234163 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -146.463 Base-Backbone interact. energy: 0.065 local terms energy: -127.163565 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -516.011318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.011318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.055564 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -143.995 Base-Backbone interact. energy: 1.397 local terms energy: -140.317386 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -38.727 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: 147 Temperature: 1.200000 Total energy: -508.585752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.585752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.731728 (E_RNA) where: Base-Base interactions energy: -373.063 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.931 local terms energy: -135.738055 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -477.189265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.189265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.103774 (E_RNA) where: Base-Base interactions energy: -351.402 where: short stacking energy: -130.343 Base-Backbone interact. energy: 2.193 local terms energy: -130.894276 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 2.915 (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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -476.708758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.708758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.021935 (E_RNA) where: Base-Base interactions energy: -344.350 where: short stacking energy: -120.228 Base-Backbone interact. energy: -1.000 local terms energy: -132.671363 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -327.561496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.561496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.230128 (E_RNA) where: Base-Base interactions energy: -240.150 where: short stacking energy: -81.257 Base-Backbone interact. energy: 2.532 local terms energy: -97.612429 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 7.669 (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: 148 Temperature: 0.900000 Total energy: -595.605810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.758155 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.004 local terms energy: -161.704057 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -564.438636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.150160 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -151.144 Base-Backbone interact. energy: 0.625 local terms energy: -153.345787 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -548.259565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683504 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -148.056 Base-Backbone interact. energy: 0.069 local terms energy: -142.983471 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -532.726420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.461107 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -147.171 Base-Backbone interact. energy: -1.494 local terms energy: -146.178800 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 5.735 (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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -523.444674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.948076 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -145.829 Base-Backbone interact. energy: 2.322 local terms energy: -134.759389 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -504.917972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.917972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.264417 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.447 local terms energy: -135.802820 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -35.506 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -494.511814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.511814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.058565 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -134.737 Base-Backbone interact. energy: 0.783 local terms energy: -132.743230 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -39.104 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -487.617463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.617463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787907 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -134.533 Base-Backbone interact. energy: 0.822 local terms energy: -129.574946 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -481.115509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.115509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.417185 (E_RNA) where: Base-Base interactions energy: -356.301 where: short stacking energy: -133.453 Base-Backbone interact. energy: 0.226 local terms energy: -133.341772 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -351.510352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.510352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.846570 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -91.466 Base-Backbone interact. energy: 0.789 local terms energy: -109.962497 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -591.529977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597407 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -153.987338 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -544.638086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.638086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.184197 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -146.283 Base-Backbone interact. energy: 0.849 local terms energy: -141.798043 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -39.751 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -536.468893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.468893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731739 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -142.475 Base-Backbone interact. energy: -1.160 local terms energy: -151.052574 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -551.739702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.739702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.505055 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -153.649 Base-Backbone interact. energy: 0.204 local terms energy: -146.357758 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -532.414795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.414795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.952829 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -140.838 Base-Backbone interact. energy: 0.677 local terms energy: -140.454643 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -511.066374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.586211 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -142.327 Base-Backbone interact. energy: 1.051 local terms energy: -125.813157 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -487.950402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.950402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.550377 (E_RNA) where: Base-Base interactions energy: -373.343 where: short stacking energy: -130.536 Base-Backbone interact. energy: 1.947 local terms energy: -117.153881 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -489.660022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.660022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.021362 (E_RNA) where: Base-Base interactions energy: -362.270 where: short stacking energy: -141.531 Base-Backbone interact. energy: 0.658 local terms energy: -129.408983 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -489.410718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.410718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432363 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -127.890 Base-Backbone interact. energy: -0.505 local terms energy: -141.024751 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -357.337595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.337595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.246013 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -84.657 Base-Backbone interact. energy: 2.066 local terms energy: -113.276700 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 9.908 (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: 150 Temperature: 0.900000 Total energy: -591.623029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.623029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756871 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.001 local terms energy: -169.070998 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -47.445 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: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -569.320575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.838525 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -151.877 Base-Backbone interact. energy: 0.225 local terms energy: -154.374141 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -39.659 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: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -544.015103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.015103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329812 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.007 local terms energy: -149.119549 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -44.061 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -529.712745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.712745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.483603 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.111 local terms energy: -132.950908 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -39.602 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -517.440702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.440702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.946715 (E_RNA) where: Base-Base interactions energy: -362.786 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.421 local terms energy: -154.739239 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -516.145471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807092 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -145.870 Base-Backbone interact. energy: -0.174 local terms energy: -121.677291 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -506.504303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.504303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.980660 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -133.882 Base-Backbone interact. energy: -0.287 local terms energy: -141.015388 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -466.867953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.867953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.288182 (E_RNA) where: Base-Base interactions energy: -346.691 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.231 local terms energy: -122.365792 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -479.753056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.753056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.073993 (E_RNA) where: Base-Base interactions energy: -364.973 where: short stacking energy: -138.422 Base-Backbone interact. energy: -1.644 local terms energy: -115.457250 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -35.789 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -401.242754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.242754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.482572 (E_RNA) where: Base-Base interactions energy: -298.769 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.246 local terms energy: -107.467764 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -26.344 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: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -593.100049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.100049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296722 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.680788 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.976 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -553.585733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011943 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -149.108 Base-Backbone interact. energy: 3.692 local terms energy: -156.655826 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -546.659291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.659291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246515 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -144.867 Base-Backbone interact. energy: 0.787 local terms energy: -151.396114 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -42.215 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: 151 Temperature: 1.050000 Total energy: -542.761992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272790 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.251 local terms energy: -137.016098 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -38.312 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -519.940759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.940759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.611122 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.902 local terms energy: -128.826245 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -40.174 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -514.562369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.562369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298591 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -140.487 Base-Backbone interact. energy: 1.220 local terms energy: -122.077145 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -504.150161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.150161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.175969 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -145.294 Base-Backbone interact. energy: 0.269 local terms energy: -130.528540 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -487.562156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.562156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.900295 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -122.297 Base-Backbone interact. energy: 0.230 local terms energy: -127.429020 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -480.808397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.808397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.902236 (E_RNA) where: Base-Base interactions energy: -360.350 where: short stacking energy: -133.165 Base-Backbone interact. energy: -0.705 local terms energy: -125.847213 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -459.683155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.683155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.398910 (E_RNA) where: Base-Base interactions energy: -346.579 where: short stacking energy: -126.085 Base-Backbone interact. energy: 0.029 local terms energy: -114.848143 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -30.739 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -594.645653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023140 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.002 local terms energy: -167.657338 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -557.998858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.998858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.233875 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -149.106 Base-Backbone interact. energy: 0.413 local terms energy: -153.767112 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -550.915425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.541455 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.564 local terms energy: -141.374966 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -542.616760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.616760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.712578 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.068 local terms energy: -146.137634 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -41.308 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -512.699570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.099027 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -142.359 Base-Backbone interact. energy: -1.570 local terms energy: -122.492719 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -37.721 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -504.847440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.489556 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.303 local terms energy: -142.522551 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -498.153254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.153254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.034114 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -133.570 Base-Backbone interact. energy: 0.188 local terms energy: -127.009181 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 2.881 (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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -477.714200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.714200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.044861 (E_RNA) where: Base-Base interactions energy: -361.909 where: short stacking energy: -137.352 Base-Backbone interact. energy: 0.192 local terms energy: -118.327748 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -36.510 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -453.309925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.309925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.996884 (E_RNA) where: Base-Base interactions energy: -334.327 where: short stacking energy: -120.903 Base-Backbone interact. energy: 1.992 local terms energy: -122.661607 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -33.251 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: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -482.763122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.763122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.787905 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -131.036 Base-Backbone interact. energy: 0.162 local terms energy: -128.611838 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -584.099258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.662652 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -156.593768 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -539.693189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.693189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118780 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.690 local terms energy: -140.745569 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -540.117181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.117181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620189 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.512 local terms energy: -141.109535 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -547.723622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.723622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.499464 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.440 local terms energy: -154.384585 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -539.951592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.951592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622906 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -142.472 Base-Backbone interact. energy: 0.367 local terms energy: -154.705866 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -514.894769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.894769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.777873 (E_RNA) where: Base-Base interactions energy: -372.835 where: short stacking energy: -138.620 Base-Backbone interact. energy: -1.302 local terms energy: -142.641539 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -522.947425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.690151 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.853 local terms energy: -135.295552 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -442.216915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.216915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.238088 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -121.032 Base-Backbone interact. energy: 2.279 local terms energy: -111.159034 where: bonds (distance) C4'-P energy: -9.455 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -474.628301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.221556 (E_RNA) where: Base-Base interactions energy: -354.157 where: short stacking energy: -127.238 Base-Backbone interact. energy: -1.103 local terms energy: -122.961975 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -35.420 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -471.198017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.198017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.170642 (E_RNA) where: Base-Base interactions energy: -342.279 where: short stacking energy: -128.959 Base-Backbone interact. energy: 4.344 local terms energy: -140.263476 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -590.557597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806894 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.083 local terms energy: -154.677848 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.748 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: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -536.683885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.574750 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.832 local terms energy: -146.457850 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -556.728512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883050 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.199 local terms energy: -147.868677 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -546.278812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.278812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701854 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -149.634 Base-Backbone interact. energy: 0.471 local terms energy: -147.476762 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -530.492646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638466 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.707 local terms energy: -142.666302 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -520.438689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.438689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.159264 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.275 local terms energy: -130.628313 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -38.033 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -511.090712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.090712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569309 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.687 local terms energy: -139.955258 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -464.178716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.657709 (E_RNA) where: Base-Base interactions energy: -340.811 where: short stacking energy: -123.203 Base-Backbone interact. energy: 2.122 local terms energy: -127.968585 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -493.052957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.052957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.073421 (E_RNA) where: Base-Base interactions energy: -369.759 where: short stacking energy: -138.942 Base-Backbone interact. energy: 2.668 local terms energy: -127.982314 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -456.959169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.959169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.852895 (E_RNA) where: Base-Base interactions energy: -341.596 where: short stacking energy: -119.739 Base-Backbone interact. energy: 3.514 local terms energy: -120.770582 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.894 (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: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -599.122536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440721 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.000 local terms energy: -170.013295 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -569.694808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.694808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.281626 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.315 local terms energy: -163.317178 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -532.668860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.668860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762480 (E_RNA) where: Base-Base interactions energy: -392.363 where: short stacking energy: -144.052 Base-Backbone interact. energy: 1.718 local terms energy: -143.117484 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -553.569654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820320 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.026 local terms energy: -150.301353 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 4.251 (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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -514.166030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.166030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.467801 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -147.452 Base-Backbone interact. energy: 0.400 local terms energy: -137.810393 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -512.665004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.337573 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -143.634 Base-Backbone interact. energy: 4.603 local terms energy: -128.478247 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -503.689207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.689207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.335363 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.740 local terms energy: -132.232672 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -37.084 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -495.243363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.243363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.409639 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -125.009 Base-Backbone interact. energy: 0.180 local terms energy: -127.872100 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -491.482000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.482000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.616381 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -136.815 Base-Backbone interact. energy: 2.062 local terms energy: -124.367263 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -473.504681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.504681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.777495 (E_RNA) where: Base-Base interactions energy: -350.936 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.430 local terms energy: -124.411558 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -39.682 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -592.120235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657415 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.053 local terms energy: -171.929579 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -565.879993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161227 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -152.503 Base-Backbone interact. energy: 3.491 local terms energy: -158.571101 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -45.531 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -540.929181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574474 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -151.273 Base-Backbone interact. energy: 1.449 local terms energy: -148.317006 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -540.874310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.874310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855488 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -153.795 Base-Backbone interact. energy: 2.453 local terms energy: -146.549861 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -520.638914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.638914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.351201 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -144.642 Base-Backbone interact. energy: -1.326 local terms energy: -132.231585 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -495.124711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.124711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.042784 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.462 local terms energy: -140.096277 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -507.215390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.215390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.339122 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -140.425 Base-Backbone interact. energy: 1.095 local terms energy: -138.194457 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -495.372815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.372815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.393091 (E_RNA) where: Base-Base interactions energy: -358.157 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.906 local terms energy: -144.330386 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -481.516050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.516050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118592 (E_RNA) where: Base-Base interactions energy: -353.782 where: short stacking energy: -128.500 Base-Backbone interact. energy: -0.742 local terms energy: -130.593705 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -35.681 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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -469.882616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.882616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.075581 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -121.399 Base-Backbone interact. energy: 4.867 local terms energy: -129.699283 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -589.378141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468196 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.008 local terms energy: -163.440579 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -565.841197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983890 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -161.780 Base-Backbone interact. energy: 0.551 local terms energy: -152.497509 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -546.612299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.612299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.367877 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -147.336 Base-Backbone interact. energy: 3.443 local terms energy: -152.606971 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 3.756 (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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -519.865745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.232560 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.511 local terms energy: -139.789374 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -533.504716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.155876 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.194 local terms energy: -148.612011 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -36.775 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -523.256940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.256940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603866 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.253 local terms energy: -143.040254 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 3.347 (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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -513.568140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.568140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.053132 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.383 local terms energy: -126.058021 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -37.297 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -494.139728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.139728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.477755 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -133.637 Base-Backbone interact. energy: -1.409 local terms energy: -123.977019 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -474.222897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.222897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.508317 (E_RNA) where: Base-Base interactions energy: -347.093 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.027 local terms energy: -131.387951 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 4.285 (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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -483.719019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.719019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.733860 (E_RNA) where: Base-Base interactions energy: -365.502 where: short stacking energy: -141.248 Base-Backbone interact. energy: -1.224 local terms energy: -119.008781 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -592.876697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.876697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.971558 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.009 local terms energy: -161.822129 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -557.660502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089647 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.076 local terms energy: -149.154220 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -42.706 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -528.355158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.355158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.811818 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -139.263 Base-Backbone interact. energy: -1.387 local terms energy: -147.654205 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -538.378171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.378171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.938099 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -147.434 Base-Backbone interact. energy: 1.239 local terms energy: -145.005057 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -523.434405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.434405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.136327 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.380 local terms energy: -142.910134 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -512.689049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.689049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.800808 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -135.871 Base-Backbone interact. energy: 1.916 local terms energy: -130.558514 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.479 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -509.615548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.488500 (E_RNA) where: Base-Base interactions energy: -380.017 where: short stacking energy: -141.497 Base-Backbone interact. energy: 0.362 local terms energy: -130.834039 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -37.675 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -500.678787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.678787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.235407 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -139.899 Base-Backbone interact. energy: 0.054 local terms energy: -124.703729 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 2.557 (S_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: 158 Temperature: 1.300000 Total energy: -495.040503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.040503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127128 (E_RNA) where: Base-Base interactions energy: -373.653 where: short stacking energy: -135.011 Base-Backbone interact. energy: 2.799 local terms energy: -125.273004 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -39.809 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: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -461.884225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.884225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.579302 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.508 local terms energy: -125.821825 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -32.828 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -593.593585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696374 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.047 local terms energy: -162.989452 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -556.245465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.464382 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.026 local terms energy: -149.231474 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -515.982303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239127 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -140.322 Base-Backbone interact. energy: 1.278 local terms energy: -138.636645 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -516.270393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.270393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678047 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -141.771 Base-Backbone interact. energy: 0.334 local terms energy: -136.178043 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -527.941031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.941031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.532802 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -138.698 Base-Backbone interact. energy: -1.299 local terms energy: -143.194467 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -500.478160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.478160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.387711 (E_RNA) where: Base-Base interactions energy: -364.700 where: short stacking energy: -129.445 Base-Backbone interact. energy: -0.539 local terms energy: -137.149244 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -503.718088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.718088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720972 (E_RNA) where: Base-Base interactions energy: -373.422 where: short stacking energy: -140.876 Base-Backbone interact. energy: -2.419 local terms energy: -131.880283 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -487.034670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.296419 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -131.802 Base-Backbone interact. energy: -1.517 local terms energy: -136.257022 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -477.635884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.635884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.315777 (E_RNA) where: Base-Base interactions energy: -349.652 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.042 local terms energy: -128.620883 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -37.052 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -461.698252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.698252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.268629 (E_RNA) where: Base-Base interactions energy: -346.861 where: short stacking energy: -130.057 Base-Backbone interact. energy: 3.971 local terms energy: -126.379392 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -602.599737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700184 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.001 local terms energy: -171.117018 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -557.330428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.831782 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -157.274 Base-Backbone interact. energy: 1.963 local terms energy: -142.877172 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -537.138523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714312 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -144.286 Base-Backbone interact. energy: -1.731 local terms energy: -144.457627 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -519.827797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.827797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856398 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -143.820 Base-Backbone interact. energy: 2.115 local terms energy: -134.699002 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.608 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -516.847049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.847049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.433817 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.043 local terms energy: -122.200363 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -509.020644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.020644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715684 (E_RNA) where: Base-Base interactions energy: -371.231 where: short stacking energy: -129.487 Base-Backbone interact. energy: -0.603 local terms energy: -137.881207 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -513.509457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.509457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.259180 (E_RNA) where: Base-Base interactions energy: -375.431 where: short stacking energy: -127.922 Base-Backbone interact. energy: 4.799 local terms energy: -143.627368 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.950 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -485.571432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.571432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.817332 (E_RNA) where: Base-Base interactions energy: -360.238 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.439 local terms energy: -130.335492 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -476.222126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.222126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.703427 (E_RNA) where: Base-Base interactions energy: -343.352 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.693 local terms energy: -135.659413 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -469.037980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.037980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.630699 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -128.628 Base-Backbone interact. energy: -1.118 local terms energy: -122.274761 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -35.209 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: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -593.570389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.130056 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.004 local terms energy: -166.586366 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -547.333047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.333047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010006 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -152.444 Base-Backbone interact. energy: -1.506 local terms energy: -147.006574 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -39.504 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -546.089163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.169687 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.041 local terms energy: -148.960379 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -532.415271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.415271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.905087 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -139.680 Base-Backbone interact. energy: 0.491 local terms energy: -141.603685 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.959 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: 161 Temperature: 1.100000 Total energy: -512.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.230725 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -137.728 Base-Backbone interact. energy: 1.468 local terms energy: -148.359961 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -514.287492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.957676 (E_RNA) where: Base-Base interactions energy: -370.485 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.966 local terms energy: -143.506716 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -40.275 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -476.053545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.053545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.962648 (E_RNA) where: Base-Base interactions energy: -343.051 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.171 local terms energy: -135.740166 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -492.573552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.573552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.481517 (E_RNA) where: Base-Base interactions energy: -365.091 where: short stacking energy: -132.169 Base-Backbone interact. energy: 1.297 local terms energy: -130.687852 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -36.848 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -457.782035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.782035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.155412 (E_RNA) where: Base-Base interactions energy: -338.046 where: short stacking energy: -120.013 Base-Backbone interact. energy: -1.027 local terms energy: -121.082668 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -33.105 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -474.013008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.159273 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.270 local terms energy: -119.073963 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -594.716018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.093074 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.000 local terms energy: -172.001004 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -540.041388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.041388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823204 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -142.985 Base-Backbone interact. energy: 2.353 local terms energy: -149.129286 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -543.505176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.505176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.302959 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -149.815 Base-Backbone interact. energy: 2.922 local terms energy: -151.788415 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -536.404814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.404814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199887 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.789 local terms energy: -134.173255 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.433 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -516.586874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.586874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.064708 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.421 local terms energy: -124.256097 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -38.098 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -504.402672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.402672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845309 (E_RNA) where: Base-Base interactions energy: -383.905 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.120 local terms energy: -120.819704 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -498.733848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.733848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.297729 (E_RNA) where: Base-Base interactions energy: -363.470 where: short stacking energy: -128.187 Base-Backbone interact. energy: -0.620 local terms energy: -135.207887 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -38.154 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -489.520539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.520539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.929372 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -134.160 Base-Backbone interact. energy: 0.713 local terms energy: -122.200161 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -489.572367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.211807 (E_RNA) where: Base-Base interactions energy: -366.884 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.609 local terms energy: -122.718281 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -462.483894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.914740 (E_RNA) where: Base-Base interactions energy: -347.144 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.738 local terms energy: -116.707593 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -604.646483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747917 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.001 local terms energy: -167.616397 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -548.363333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764567 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -151.047 Base-Backbone interact. energy: 1.337 local terms energy: -144.590081 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -536.816479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.816479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430335 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -144.244 Base-Backbone interact. energy: 1.593 local terms energy: -144.384783 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -520.481314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.481314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.615886 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -136.828 Base-Backbone interact. energy: 1.399 local terms energy: -137.271530 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -529.390711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186033 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -141.801 Base-Backbone interact. energy: -1.068 local terms energy: -148.086537 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -40.149 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -518.993487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.993487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.401012 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.299 local terms energy: -133.390938 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -507.252555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.252555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.491437 (E_RNA) where: Base-Base interactions energy: -364.940 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.316 local terms energy: -143.234936 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -480.682914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.154500 (E_RNA) where: Base-Base interactions energy: -354.077 where: short stacking energy: -133.051 Base-Backbone interact. energy: 1.028 local terms energy: -132.105228 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -481.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.165354 (E_RNA) where: Base-Base interactions energy: -359.291 where: short stacking energy: -122.640 Base-Backbone interact. energy: -1.006 local terms energy: -121.868658 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -460.531705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.531705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.823513 (E_RNA) where: Base-Base interactions energy: -334.253 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.356 local terms energy: -129.213701 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.866 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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -586.513022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649279 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.002 local terms energy: -161.532566 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.363 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -559.120257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.120257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457664 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.157 local terms energy: -149.785677 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -539.451344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.809613 (E_RNA) where: Base-Base interactions energy: -390.771 where: short stacking energy: -135.965 Base-Backbone interact. energy: -1.400 local terms energy: -147.638721 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -41.275 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: 164 Temperature: 1.050000 Total energy: -528.684533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835916 (E_RNA) where: Base-Base interactions energy: -383.187 where: short stacking energy: -135.976 Base-Backbone interact. energy: 0.485 local terms energy: -147.133715 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -42.371 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -533.922642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.172991 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -141.323 Base-Backbone interact. energy: 2.472 local terms energy: -147.229506 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -518.595907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.595907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.768320 (E_RNA) where: Base-Base interactions energy: -372.430 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.546 local terms energy: -148.792321 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -496.519621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.519621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051215 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.547 local terms energy: -118.667253 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -490.981339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.981339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107774 (E_RNA) where: Base-Base interactions energy: -356.926 where: short stacking energy: -130.474 Base-Backbone interact. energy: 2.000 local terms energy: -137.181671 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -479.347570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.347570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.073318 (E_RNA) where: Base-Base interactions energy: -352.031 where: short stacking energy: -128.925 Base-Backbone interact. energy: 1.309 local terms energy: -129.351781 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -35.177 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -455.912724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.761930 (E_RNA) where: Base-Base interactions energy: -326.120 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.111 local terms energy: -132.530818 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -31.962 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -596.359945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763287 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.002 local terms energy: -164.769289 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.380 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -551.698630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.698630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478807 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -154.529 Base-Backbone interact. energy: 3.705 local terms energy: -143.032898 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -536.099992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.099992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.544568 (E_RNA) where: Base-Base interactions energy: -404.037 where: short stacking energy: -145.243 Base-Backbone interact. energy: -1.602 local terms energy: -132.904970 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -39.711 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -539.254238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.737586 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -151.231 Base-Backbone interact. energy: 1.183 local terms energy: -147.622788 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -520.699345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.699345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.537902 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -140.997 Base-Backbone interact. energy: 0.241 local terms energy: -133.515778 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -518.239082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.239082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494813 (E_RNA) where: Base-Base interactions energy: -379.383 where: short stacking energy: -139.135 Base-Backbone interact. energy: 1.716 local terms energy: -143.827481 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -495.121597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.121597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.091744 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -133.766 Base-Backbone interact. energy: 0.465 local terms energy: -128.672147 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -488.512519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.512519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.458529 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.319 local terms energy: -136.754102 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -37.904 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -473.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.451520 (E_RNA) where: Base-Base interactions energy: -353.065 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.562 local terms energy: -121.824584 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.914 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -456.456828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.456828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.135443 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.927 local terms energy: -121.469469 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -594.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208678 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.280 local terms energy: -167.881360 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -564.203713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.203713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433747 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.011 local terms energy: -149.738848 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -43.919 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -551.277576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.277576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835022 (E_RNA) where: Base-Base interactions energy: -404.502 where: short stacking energy: -152.541 Base-Backbone interact. energy: 0.105 local terms energy: -147.438160 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -522.994463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.994463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.998813 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.900 local terms energy: -150.247586 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -522.367766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.367766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.451451 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -141.533 Base-Backbone interact. energy: 2.486 local terms energy: -137.383463 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -518.792370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.792370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361173 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.112 local terms energy: -142.369407 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -37.614 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -510.375145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.375145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.128034 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -140.729 Base-Backbone interact. energy: 0.808 local terms energy: -137.540179 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -39.561 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: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -487.384820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.384820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.882057 (E_RNA) where: Base-Base interactions energy: -357.866 where: short stacking energy: -130.665 Base-Backbone interact. energy: 1.839 local terms energy: -132.855768 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -467.330086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.330086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.440131 (E_RNA) where: Base-Base interactions energy: -345.300 where: short stacking energy: -131.604 Base-Backbone interact. energy: 0.555 local terms energy: -124.695409 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -37.866 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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -444.997617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.997617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.334819 (E_RNA) where: Base-Base interactions energy: -324.747 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.386 local terms energy: -125.202106 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -590.606916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.606916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029864 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.728255 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -568.620132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.096632 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.217 local terms energy: -160.600390 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -557.757611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598944 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.735 local terms energy: -149.338189 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -522.415270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.415270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.600305 (E_RNA) where: Base-Base interactions energy: -395.830 where: short stacking energy: -147.082 Base-Backbone interact. energy: 1.016 local terms energy: -132.786052 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -35.363 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -516.279378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.279378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809993 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -132.209 Base-Backbone interact. energy: 0.950 local terms energy: -131.181712 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.651 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -507.547883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110048 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.058 local terms energy: -122.024173 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -501.279189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.279189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.091141 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.833 local terms energy: -131.904683 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -501.237921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.237921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246393 (E_RNA) where: Base-Base interactions energy: -362.742 where: short stacking energy: -125.257 Base-Backbone interact. energy: 0.569 local terms energy: -140.072995 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -37.368 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -485.851087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.851087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332337 (E_RNA) where: Base-Base interactions energy: -360.748 where: short stacking energy: -131.911 Base-Backbone interact. energy: 0.030 local terms energy: -130.614411 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -454.524642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.524642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.243188 (E_RNA) where: Base-Base interactions energy: -342.113 where: short stacking energy: -127.740 Base-Backbone interact. energy: 1.877 local terms energy: -119.006913 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -589.310472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.310472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696351 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.001 local terms energy: -161.044167 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -568.858430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003369 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.336 local terms energy: -156.574096 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -536.517796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.517796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476879 (E_RNA) where: Base-Base interactions energy: -398.916 where: short stacking energy: -147.924 Base-Backbone interact. energy: 0.670 local terms energy: -141.230930 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -530.957464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.957464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.575714 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -148.626 Base-Backbone interact. energy: 0.570 local terms energy: -145.128881 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -517.627817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.627817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.362349 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -143.226 Base-Backbone interact. energy: -1.258 local terms energy: -140.928317 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.536 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -509.125278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.736391 (E_RNA) where: Base-Base interactions energy: -377.057 where: short stacking energy: -133.383 Base-Backbone interact. energy: 1.417 local terms energy: -136.096972 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -531.828017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.828017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.327643 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -140.567 Base-Backbone interact. energy: 2.636 local terms energy: -137.117486 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -40.409 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -486.407256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.239084 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.392 local terms energy: -134.726878 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -489.503726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.857206 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.502 local terms energy: -128.358362 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -37.213 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -475.139191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.139191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.657886 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.046 local terms energy: -130.682291 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 9.519 (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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -590.194833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385899 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.002 local terms energy: -165.251944 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.706 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: 169 Temperature: 0.950000 Total energy: -554.576806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713098 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -148.367 Base-Backbone interact. energy: -1.744 local terms energy: -153.783141 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -552.034519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.866239 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -151.121 Base-Backbone interact. energy: 1.257 local terms energy: -152.490039 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -539.629193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.629193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.628051 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -149.448 Base-Backbone interact. energy: 0.469 local terms energy: -145.816167 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -41.192 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -529.203493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.203493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.418308 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -137.050 Base-Backbone interact. energy: 3.736 local terms energy: -145.180252 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -42.909 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -528.511438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.511438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.325238 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -139.251 Base-Backbone interact. energy: 0.129 local terms energy: -135.818010 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -499.164345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.469795 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -132.989 Base-Backbone interact. energy: 1.545 local terms energy: -126.604254 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -35.453 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -481.903205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.903205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.895307 (E_RNA) where: Base-Base interactions energy: -346.825 where: short stacking energy: -126.398 Base-Backbone interact. energy: -1.103 local terms energy: -139.967340 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -500.102004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.102004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432846 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -140.532 Base-Backbone interact. energy: 0.950 local terms energy: -126.719074 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -464.363694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.363694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.177444 (E_RNA) where: Base-Base interactions energy: -361.419 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.111 local terms energy: -107.646740 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -590.807656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.807656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053132 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.014 local terms energy: -160.713546 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -545.877544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.877544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.113903 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -138.625 Base-Backbone interact. energy: 0.175 local terms energy: -154.055617 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -531.693890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.693890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.660963 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -141.905 Base-Backbone interact. energy: 6.917 local terms energy: -157.932259 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -41.770 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -551.934232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108904 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -151.887 Base-Backbone interact. energy: 0.559 local terms energy: -144.102676 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -44.092 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: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -521.848914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.848914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.316457 (E_RNA) where: Base-Base interactions energy: -373.706 where: short stacking energy: -142.028 Base-Backbone interact. energy: 2.502 local terms energy: -152.112727 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.468 (S_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: 170 Temperature: 1.150000 Total energy: -522.263537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.356108 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.549 local terms energy: -148.081644 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -499.724388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.724388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.282297 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.557 local terms energy: -132.436659 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -493.462702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.462702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.399821 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.131 local terms energy: -124.139564 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -466.404474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.404474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.831008 (E_RNA) where: Base-Base interactions energy: -347.563 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.845 local terms energy: -121.422893 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -38.813 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -469.858778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.858778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.059881 (E_RNA) where: Base-Base interactions energy: -358.513 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.648 local terms energy: -111.898863 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -593.030992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293772 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.033 local terms energy: -162.126406 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -561.872359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.872359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.542544 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.600 local terms energy: -152.327802 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -538.938214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.938214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.055493 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -135.504 Base-Backbone interact. energy: -1.451 local terms energy: -145.801651 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -549.410367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.911037 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.185 local terms energy: -145.817558 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -514.294623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.294623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.010277 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -133.750 Base-Backbone interact. energy: 0.614 local terms energy: -135.526512 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -515.376234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.416433 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.740 local terms energy: -137.688067 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -498.804982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.804982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.252695 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -132.333 Base-Backbone interact. energy: 0.957 local terms energy: -132.590261 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.675 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -488.688068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.688068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.104081 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.252 local terms energy: -128.064690 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -482.094994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.094994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.222182 (E_RNA) where: Base-Base interactions energy: -354.162 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.141 local terms energy: -130.919284 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -459.552172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.552172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.713115 (E_RNA) where: Base-Base interactions energy: -342.747 where: short stacking energy: -128.321 Base-Backbone interact. energy: 0.446 local terms energy: -118.412292 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -590.118343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620644 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.044 local terms energy: -165.790576 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -562.348622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685969 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.918 local terms energy: -153.899168 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -558.395476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657876 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.030 local terms energy: -153.482249 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -538.278062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.619550 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.879 local terms energy: -147.622473 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -40.225 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -513.326178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.326178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.734720 (E_RNA) where: Base-Base interactions energy: -377.254 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.698 local terms energy: -135.782118 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -505.872872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.872872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.987027 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.862 local terms energy: -123.448482 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -509.059155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.059155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989199 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -136.462 Base-Backbone interact. energy: 0.273 local terms energy: -135.554641 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -467.878966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.878966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.771758 (E_RNA) where: Base-Base interactions energy: -342.927 where: short stacking energy: -119.741 Base-Backbone interact. energy: 1.632 local terms energy: -128.477120 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -37.110 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -494.243503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.379779 (E_RNA) where: Base-Base interactions energy: -360.534 where: short stacking energy: -136.117 Base-Backbone interact. energy: -0.276 local terms energy: -134.569138 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -473.936822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.182134 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -123.351 Base-Backbone interact. energy: -0.408 local terms energy: -136.536975 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -584.986368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065229 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.018 local terms energy: -163.443655 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -549.662585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925342 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.242 local terms energy: -146.702039 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -40.346 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -545.538188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.538188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906582 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -150.066 Base-Backbone interact. energy: 0.239 local terms energy: -150.633406 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -537.352818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.352818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083238 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -139.494 Base-Backbone interact. energy: 1.202 local terms energy: -150.131167 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.294 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -511.372529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.372529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.798568 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -134.881 Base-Backbone interact. energy: -0.536 local terms energy: -136.908373 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.725 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -508.334308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.334308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.106359 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -135.842 Base-Backbone interact. energy: -1.101 local terms energy: -129.270355 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -512.590678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.590678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.884412 (E_RNA) where: Base-Base interactions energy: -379.685 where: short stacking energy: -131.599 Base-Backbone interact. energy: 0.989 local terms energy: -134.188609 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -39.832 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -493.513319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.513319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.728259 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -131.306 Base-Backbone interact. energy: 2.024 local terms energy: -132.587939 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -37.793 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -462.665015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.665015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.002132 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -128.014 Base-Backbone interact. energy: -1.274 local terms energy: -122.420890 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -458.774390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.376270 (E_RNA) where: Base-Base interactions energy: -336.301 where: short stacking energy: -126.896 Base-Backbone interact. energy: 1.467 local terms energy: -128.541809 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -596.405547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.405547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609705 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -163.815 Base-Backbone interact. energy: 0.028 local terms energy: -164.782815 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.294 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -561.454999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852704 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.777 local terms energy: -153.508195 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -39.922 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -554.909806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090803 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.004 local terms energy: -155.608778 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -529.836727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350003 (E_RNA) where: Base-Base interactions energy: -382.832 where: short stacking energy: -147.026 Base-Backbone interact. energy: 0.747 local terms energy: -150.264790 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -40.789 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -525.997597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.997597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421295 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -143.078 Base-Backbone interact. energy: 1.177 local terms energy: -139.391164 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -502.823608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333748 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.490 local terms energy: -134.456348 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -500.442591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.442591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.082502 (E_RNA) where: Base-Base interactions energy: -359.522 where: short stacking energy: -128.105 Base-Backbone interact. energy: 0.439 local terms energy: -141.998766 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -39.975 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -492.151305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.151305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.641998 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -131.207 Base-Backbone interact. energy: 0.217 local terms energy: -140.589121 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -477.634018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.634018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.717102 (E_RNA) where: Base-Base interactions energy: -356.041 where: short stacking energy: -133.471 Base-Backbone interact. energy: -0.479 local terms energy: -123.197212 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -460.349297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.349297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.203238 (E_RNA) where: Base-Base interactions energy: -338.606 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.129 local terms energy: -125.467856 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 3.854 (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: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -589.911752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.970345 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.018 local terms energy: -161.221697 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.942 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: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -558.462807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999066 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -143.233 Base-Backbone interact. energy: 0.299 local terms energy: -156.204678 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -42.781 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: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -554.894772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.894772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.341333 (E_RNA) where: Base-Base interactions energy: -401.991 where: short stacking energy: -154.092 Base-Backbone interact. energy: 0.761 local terms energy: -154.111298 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.849 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -535.962386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.962386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.615994 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.431 local terms energy: -147.524147 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -527.118956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.118956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.760459 (E_RNA) where: Base-Base interactions energy: -390.355 where: short stacking energy: -140.785 Base-Backbone interact. energy: 0.183 local terms energy: -137.587977 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -516.723959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.723959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904747 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.523 local terms energy: -130.267933 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 1.181 (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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -498.114365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.114365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980040 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -132.336 Base-Backbone interact. energy: 0.103 local terms energy: -141.794719 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -474.551757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.551757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.960488 (E_RNA) where: Base-Base interactions energy: -353.056 where: short stacking energy: -132.566 Base-Backbone interact. energy: 0.550 local terms energy: -128.454178 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -492.712112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.185665 (E_RNA) where: Base-Base interactions energy: -373.310 where: short stacking energy: -144.521 Base-Backbone interact. energy: 0.306 local terms energy: -121.182159 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -459.174114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.174114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.932198 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -124.922 Base-Backbone interact. energy: 0.907 local terms energy: -119.288674 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -34.718 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -592.444320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042054 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.258 local terms energy: -167.835334 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -557.799234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967652 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -146.002 Base-Backbone interact. energy: 1.338 local terms energy: -145.637616 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -39.973 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: 176 Temperature: 1.000000 Total energy: -540.658178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.658178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.913408 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -139.745 Base-Backbone interact. energy: -1.308 local terms energy: -154.472890 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -572.264736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.495428 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.037 local terms energy: -157.652174 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -517.372435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.372435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444642 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -135.972 Base-Backbone interact. energy: -1.281 local terms energy: -148.799522 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -506.715128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.715128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069970 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -133.022 Base-Backbone interact. energy: 0.260 local terms energy: -140.197778 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -506.656996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.656996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777472 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -139.420 Base-Backbone interact. energy: 0.120 local terms energy: -139.143209 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -485.125964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.125964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.036709 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -139.929 Base-Backbone interact. energy: 2.185 local terms energy: -132.362339 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -480.512782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.512782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.413649 (E_RNA) where: Base-Base interactions energy: -358.162 where: short stacking energy: -123.395 Base-Backbone interact. energy: 0.890 local terms energy: -124.140985 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.480 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -484.433821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.433821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.588716 (E_RNA) where: Base-Base interactions energy: -350.990 where: short stacking energy: -135.044 Base-Backbone interact. energy: 1.749 local terms energy: -137.347629 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -596.684739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809437 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.001 local terms energy: -166.064747 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -560.391762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.500832 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -148.906 Base-Backbone interact. energy: 3.218 local terms energy: -156.365356 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -40.717 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -531.934171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.934171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.649180 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -140.528 Base-Backbone interact. energy: 0.735 local terms energy: -146.291091 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -564.860993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.860993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985926 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.014 local terms energy: -151.353884 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -521.174164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.174164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.836373 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -135.450 Base-Backbone interact. energy: 0.064 local terms energy: -144.199790 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -520.257736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.257736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.632439 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.193 local terms energy: -132.840422 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -41.039 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -508.601979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.601979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.250533 (E_RNA) where: Base-Base interactions energy: -376.279 where: short stacking energy: -140.164 Base-Backbone interact. energy: 1.038 local terms energy: -134.009896 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -499.194544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.194544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.549381 (E_RNA) where: Base-Base interactions energy: -374.041 where: short stacking energy: -144.697 Base-Backbone interact. energy: 2.714 local terms energy: -130.222215 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.224 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -475.993444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.993444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.612502 (E_RNA) where: Base-Base interactions energy: -362.003 where: short stacking energy: -123.805 Base-Backbone interact. energy: -0.549 local terms energy: -114.060380 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -30.295 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: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -481.685118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.685118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.076492 (E_RNA) where: Base-Base interactions energy: -329.880 where: short stacking energy: -125.144 Base-Backbone interact. energy: -1.502 local terms energy: -153.694780 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 3.391 (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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.195667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381594 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.000 local terms energy: -174.502986 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -567.954235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.195103 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -152.485 Base-Backbone interact. energy: 1.262 local terms energy: -156.385183 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -41.866 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -581.873186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.873186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031795 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.087 local terms energy: -155.240088 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -528.181279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.181279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443823 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.927 local terms energy: -131.760235 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -39.126 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -521.816341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.538742 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -143.923 Base-Backbone interact. energy: 1.788 local terms energy: -137.987293 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -515.780130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.780130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.432112 (E_RNA) where: Base-Base interactions energy: -371.414 where: short stacking energy: -135.431 Base-Backbone interact. energy: 1.857 local terms energy: -148.875202 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -40.758 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -504.987565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235713 (E_RNA) where: Base-Base interactions energy: -384.415 where: short stacking energy: -137.273 Base-Backbone interact. energy: 1.679 local terms energy: -122.499821 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.233 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -490.384901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.384901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.529356 (E_RNA) where: Base-Base interactions energy: -370.422 where: short stacking energy: -131.184 Base-Backbone interact. energy: 1.415 local terms energy: -123.522368 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -470.797976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.797976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.673922 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -136.510 Base-Backbone interact. energy: -0.049 local terms energy: -117.823669 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -41.004 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -471.566131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.566131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.166277 (E_RNA) where: Base-Base interactions energy: -355.725 where: short stacking energy: -126.439 Base-Backbone interact. energy: 1.686 local terms energy: -121.126527 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -596.551925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.629193 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.009 local terms energy: -167.833444 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -582.446900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893506 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.166 local terms energy: -160.623841 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -549.075045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.075045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363890 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -147.969 Base-Backbone interact. energy: 0.300 local terms energy: -144.781051 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -523.049916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.049916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168625 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.596 local terms energy: -135.113953 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -517.666584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.524585 (E_RNA) where: Base-Base interactions energy: -377.009 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.990 local terms energy: -142.525871 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -508.359016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.359016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.128164 (E_RNA) where: Base-Base interactions energy: -376.831 where: short stacking energy: -140.870 Base-Backbone interact. energy: 0.862 local terms energy: -134.158929 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -497.255595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.255595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.861961 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -145.457 Base-Backbone interact. energy: 0.760 local terms energy: -123.587706 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -487.438999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.438999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601076 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -126.155 Base-Backbone interact. energy: 1.085 local terms energy: -140.811157 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -478.077813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.077813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.221174 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -138.349 Base-Backbone interact. energy: 0.032 local terms energy: -110.948398 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -460.305025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.305025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.866410 (E_RNA) where: Base-Base interactions energy: -337.723 where: short stacking energy: -119.270 Base-Backbone interact. energy: 1.153 local terms energy: -128.296241 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -36.422 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -588.137670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350049 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.073 local terms energy: -154.444931 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.219 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -573.690134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128551 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.205 local terms energy: -152.087350 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -548.929021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530010 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.839 local terms energy: -155.569333 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -44.033 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: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -527.154222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.154222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.676625 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -140.554 Base-Backbone interact. energy: -1.017 local terms energy: -138.323915 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.243 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -526.531575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.531575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.249881 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -141.559 Base-Backbone interact. energy: -1.002 local terms energy: -141.028897 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -42.368 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -511.944143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.944143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955119 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -137.069 Base-Backbone interact. energy: -1.391 local terms energy: -145.155354 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 4.011 (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: 180 Temperature: 1.200000 Total energy: -511.472412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.472412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993186 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -140.022 Base-Backbone interact. energy: 4.278 local terms energy: -134.312985 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -491.045268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.045268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571269 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -132.084 Base-Backbone interact. energy: 1.772 local terms energy: -129.958185 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -471.883778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.883778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.883007 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.086 local terms energy: -116.457883 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -38.491 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -483.288960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.368473 (E_RNA) where: Base-Base interactions energy: -357.460 where: short stacking energy: -129.164 Base-Backbone interact. energy: -0.227 local terms energy: -126.681541 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -591.320823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859478 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.005 local terms energy: -165.056423 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -561.263623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.460094 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -150.801 Base-Backbone interact. energy: 1.211 local terms energy: -147.668184 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -568.947947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090559 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.056 local terms energy: -152.824663 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -512.070159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.070159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.751446 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.624 local terms energy: -131.319813 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -524.693238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.713134 (E_RNA) where: Base-Base interactions energy: -376.533 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.282 local terms energy: -148.897539 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -514.896013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.896013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.718507 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -135.143 Base-Backbone interact. energy: -1.754 local terms energy: -144.041110 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -511.397142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.397142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.257820 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.060 local terms energy: -147.958409 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -39.374 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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -499.811537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.811537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.110868 (E_RNA) where: Base-Base interactions energy: -357.546 where: short stacking energy: -127.425 Base-Backbone interact. energy: -0.205 local terms energy: -145.359760 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -482.944934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.944934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.945296 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.586 local terms energy: -120.367940 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -469.235449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.235449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.091326 (E_RNA) where: Base-Base interactions energy: -340.200 where: short stacking energy: -120.225 Base-Backbone interact. energy: 0.088 local terms energy: -130.978911 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.698562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856438 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.019 local terms energy: -168.456079 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -562.708815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.016323 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -152.469 Base-Backbone interact. energy: 3.990 local terms energy: -151.674027 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -572.053050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609148 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.040 local terms energy: -159.866985 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -529.853241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641916 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -139.853 Base-Backbone interact. energy: 2.955 local terms energy: -141.951391 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -528.258144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.258144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.887130 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.725 local terms energy: -134.293961 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -488.286206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913708 (E_RNA) where: Base-Base interactions energy: -362.956 where: short stacking energy: -135.328 Base-Backbone interact. energy: 0.198 local terms energy: -127.156119 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -500.160173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.160173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.390204 (E_RNA) where: Base-Base interactions energy: -369.457 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.422 local terms energy: -133.511544 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -35.836 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -487.826588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.826588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.316780 (E_RNA) where: Base-Base interactions energy: -359.291 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.385 local terms energy: -134.641682 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -481.613897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.133445 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -122.771 Base-Backbone interact. energy: -0.588 local terms energy: -131.555001 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -475.957836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.957836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.176663 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -135.345 Base-Backbone interact. energy: -1.255 local terms energy: -123.680831 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 4.219 (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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -587.201652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519233 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.003 local terms energy: -155.954070 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -583.951218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.951218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273656 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.018 local terms energy: -160.036766 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -541.131120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.131120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.358245 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -140.933 Base-Backbone interact. energy: 1.271 local terms energy: -148.653479 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -529.895009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.895009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.653257 (E_RNA) where: Base-Base interactions energy: -389.587 where: short stacking energy: -145.812 Base-Backbone interact. energy: 1.904 local terms energy: -142.969767 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -520.693329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.693329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031031 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -133.682 Base-Backbone interact. energy: 0.458 local terms energy: -139.892819 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -508.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.871500 (E_RNA) where: Base-Base interactions energy: -368.147 where: short stacking energy: -138.299 Base-Backbone interact. energy: 0.413 local terms energy: -144.136991 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 3.820 (S_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: 183 Temperature: 1.200000 Total energy: -491.747890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.747890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893951 (E_RNA) where: Base-Base interactions energy: -360.147 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.705 local terms energy: -136.041909 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 5.146 (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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -456.282555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.282555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.232388 (E_RNA) where: Base-Base interactions energy: -336.375 where: short stacking energy: -125.438 Base-Backbone interact. energy: 2.836 local terms energy: -126.693724 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -479.300582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.300582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617428 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -134.078 Base-Backbone interact. energy: 0.292 local terms energy: -121.380757 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -480.991339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.991339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.001853 (E_RNA) where: Base-Base interactions energy: -344.573 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.347 local terms energy: -143.081864 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 7.011 (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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -591.156739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241603 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.042 local terms energy: -158.105485 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -585.780204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.072525 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.001 local terms energy: -162.090832 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -549.143019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.143019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.647382 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -141.087 Base-Backbone interact. energy: 2.091 local terms energy: -155.477269 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -531.148284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.148284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.320318 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -142.737 Base-Backbone interact. energy: -1.389 local terms energy: -129.704054 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -531.702022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.702022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.246289 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -146.195 Base-Backbone interact. energy: 0.194 local terms energy: -138.154173 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -41.619 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: 184 Temperature: 1.150000 Total energy: -514.857244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.816936 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -133.179 Base-Backbone interact. energy: 1.389 local terms energy: -136.106158 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -500.315317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.315317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387032 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.681 local terms energy: -133.126128 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -488.777280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.777280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264248 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -133.469 Base-Backbone interact. energy: 0.057 local terms energy: -133.046121 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -35.161 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -492.707387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.707387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.461723 (E_RNA) where: Base-Base interactions energy: -365.938 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.961 local terms energy: -130.563230 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -466.682612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.682612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.614193 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -127.094 Base-Backbone interact. energy: -0.461 local terms energy: -115.581529 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -35.896 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -589.504431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052271 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.008 local terms energy: -169.301849 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -592.802150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222509 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.001 local terms energy: -167.001903 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -559.458240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669014 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -151.797 Base-Backbone interact. energy: 0.890 local terms energy: -155.728003 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -554.378364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140074 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -149.772 Base-Backbone interact. energy: 0.366 local terms energy: -157.367330 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -533.551955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919894 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -141.443 Base-Backbone interact. energy: 0.033 local terms energy: -142.586528 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -37.550 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: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -493.883922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.883922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.664600 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.971 local terms energy: -127.535751 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -505.073248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.073248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.819691 (E_RNA) where: Base-Base interactions energy: -374.381 where: short stacking energy: -138.004 Base-Backbone interact. energy: 1.029 local terms energy: -132.467898 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -38.799 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: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -496.282758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.282758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.648407 (E_RNA) where: Base-Base interactions energy: -360.333 where: short stacking energy: -134.183 Base-Backbone interact. energy: -1.224 local terms energy: -138.090810 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -484.511855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.511855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.852903 (E_RNA) where: Base-Base interactions energy: -346.811 where: short stacking energy: -120.510 Base-Backbone interact. energy: 1.659 local terms energy: -140.700414 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 1.341 (S_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: 185 Temperature: 1.350000 Total energy: -450.440846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.440846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.575313 (E_RNA) where: Base-Base interactions energy: -343.621 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.139 local terms energy: -110.732051 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.566058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.744150 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.123 local terms energy: -173.754380 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -589.621326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.621326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763146 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.126 local terms energy: -162.244657 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.088 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -549.786212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.786212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915204 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -148.556 Base-Backbone interact. energy: 0.575 local terms energy: -142.784033 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -545.280303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811553 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -153.414 Base-Backbone interact. energy: 1.356 local terms energy: -140.011343 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -516.658358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.658358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.335793 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -143.577 Base-Backbone interact. energy: 0.427 local terms energy: -127.346682 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -533.760346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.760346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.283966 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -144.454 Base-Backbone interact. energy: 0.526 local terms energy: -147.311278 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -42.815 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -510.781033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.781033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.021036 (E_RNA) where: Base-Base interactions energy: -366.717 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.789 local terms energy: -147.515776 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -476.098439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.098439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253083 (E_RNA) where: Base-Base interactions energy: -355.714 where: short stacking energy: -129.323 Base-Backbone interact. energy: 3.832 local terms energy: -128.305262 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 3.155 (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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -480.951887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.951887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.479797 (E_RNA) where: Base-Base interactions energy: -356.428 where: short stacking energy: -124.941 Base-Backbone interact. energy: 1.259 local terms energy: -131.298524 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -464.012769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.012769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.395607 (E_RNA) where: Base-Base interactions energy: -353.191 where: short stacking energy: -127.716 Base-Backbone interact. energy: 4.454 local terms energy: -117.658956 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -598.039401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110095 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -160.037830 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -582.874752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.174496 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.160 local terms energy: -162.690383 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -546.413509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.413509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.925743 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -146.288 Base-Backbone interact. energy: 1.212 local terms energy: -143.088551 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -541.921438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.921438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.225214 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -145.983 Base-Backbone interact. energy: 2.221 local terms energy: -146.861975 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -510.883436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.883436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.141487 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -141.747 Base-Backbone interact. energy: 1.148 local terms energy: -132.194403 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -513.303380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.303380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.621810 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -143.724 Base-Backbone interact. energy: 1.692 local terms energy: -133.742563 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -491.245587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.245587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.980922 (E_RNA) where: Base-Base interactions energy: -358.517 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.560 local terms energy: -134.903609 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -36.182 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: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -489.276321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.276321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.789426 (E_RNA) where: Base-Base interactions energy: -366.652 where: short stacking energy: -136.973 Base-Backbone interact. energy: 0.969 local terms energy: -126.496236 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -467.463341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.463341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.140993 (E_RNA) where: Base-Base interactions energy: -348.390 where: short stacking energy: -131.662 Base-Backbone interact. energy: -0.260 local terms energy: -121.490704 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -37.959 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -478.177332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.177332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.792088 (E_RNA) where: Base-Base interactions energy: -353.796 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.629 local terms energy: -126.367351 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -593.436351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.436351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581119 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.002 local terms energy: -166.150261 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -579.871309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294751 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -162.996 Base-Backbone interact. energy: 0.942 local terms energy: -162.261166 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -548.096084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.096084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472710 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -146.894 Base-Backbone interact. energy: 0.314 local terms energy: -150.740157 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -528.020342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.675628 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -143.732 Base-Backbone interact. energy: 0.134 local terms energy: -147.457111 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -524.690756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.690756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912446 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -144.048 Base-Backbone interact. energy: 3.673 local terms energy: -140.898878 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -40.038 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: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -506.642683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.625805 (E_RNA) where: Base-Base interactions energy: -366.974 where: short stacking energy: -139.671 Base-Backbone interact. energy: 1.638 local terms energy: -143.289923 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 1.983 (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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -486.138383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.138383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.684714 (E_RNA) where: Base-Base interactions energy: -362.182 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.692 local terms energy: -124.811319 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.551 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: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -485.741573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.741573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.298018 (E_RNA) where: Base-Base interactions energy: -365.269 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.320 local terms energy: -121.708858 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.261 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -482.762755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.762755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.322343 (E_RNA) where: Base-Base interactions energy: -357.216 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.306 local terms energy: -127.800173 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -467.716828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.716828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.640567 (E_RNA) where: Base-Base interactions energy: -334.145 where: short stacking energy: -126.009 Base-Backbone interact. energy: 2.793 local terms energy: -138.288552 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -595.517406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.742375 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.001 local terms energy: -164.387399 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.298 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -585.392573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.392573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008811 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.239 local terms energy: -163.290645 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -541.012233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.012233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.601280 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -145.631 Base-Backbone interact. energy: 1.082 local terms energy: -141.294696 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -39.770 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: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -519.057807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.057807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.522116 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.585 local terms energy: -145.432645 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -532.039427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.039427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146782 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.813 local terms energy: -144.684518 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -503.512807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.514205 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -137.997 Base-Backbone interact. energy: 1.625 local terms energy: -130.783032 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -497.361783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.492567 (E_RNA) where: Base-Base interactions energy: -369.016 where: short stacking energy: -132.837 Base-Backbone interact. energy: 2.451 local terms energy: -131.927530 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -485.346410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.346410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.132354 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -128.634 Base-Backbone interact. energy: -0.571 local terms energy: -125.164558 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -485.002440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.002440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266046 (E_RNA) where: Base-Base interactions energy: -360.506 where: short stacking energy: -127.795 Base-Backbone interact. energy: 0.670 local terms energy: -126.429459 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -447.436098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.436098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.172492 (E_RNA) where: Base-Base interactions energy: -333.911 where: short stacking energy: -122.422 Base-Backbone interact. energy: -1.976 local terms energy: -113.642880 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -595.547130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951598 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.239 local terms energy: -172.742093 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -580.912690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142138 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.123 local terms energy: -158.823148 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -546.679518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.679518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.375762 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -148.632 Base-Backbone interact. energy: 0.466 local terms energy: -147.823006 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -516.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481352 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -139.986 Base-Backbone interact. energy: 0.328 local terms energy: -127.755760 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -528.464368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.464368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.123863 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -144.191 Base-Backbone interact. energy: -1.193 local terms energy: -139.742010 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -505.569944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.639881 (E_RNA) where: Base-Base interactions energy: -374.621 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.969 local terms energy: -131.050672 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -34.525 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -492.452733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.452733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.952866 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -127.849 Base-Backbone interact. energy: 0.314 local terms energy: -133.691950 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -497.454764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.454764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.755423 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -135.420 Base-Backbone interact. energy: 4.987 local terms energy: -125.985778 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -472.386295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.386295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.293632 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -123.601 Base-Backbone interact. energy: 0.597 local terms energy: -124.324773 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -489.684382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.684382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.976780 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.271 local terms energy: -127.743143 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 7.292 (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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -593.169115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.169115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415201 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -155.517498 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -577.620530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.620530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089604 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -156.254022 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -553.750290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.750290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057261 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -140.476 Base-Backbone interact. energy: -1.176 local terms energy: -151.330495 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -42.305 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -540.287422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207212 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -144.494 Base-Backbone interact. energy: -1.451 local terms energy: -151.686940 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -532.022131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.022131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.369532 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -145.144 Base-Backbone interact. energy: 2.447 local terms energy: -142.433660 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -41.577 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -507.638892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.638892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.530402 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -129.270 Base-Backbone interact. energy: 1.156 local terms energy: -153.836177 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -42.378 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: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -497.911280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.911280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.585626 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -134.511 Base-Backbone interact. energy: -2.081 local terms energy: -119.313773 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -36.956 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: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -483.277086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.277086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.898208 (E_RNA) where: Base-Base interactions energy: -359.644 where: short stacking energy: -135.571 Base-Backbone interact. energy: 4.244 local terms energy: -131.498911 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -481.422782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.422782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.933285 (E_RNA) where: Base-Base interactions energy: -361.689 where: short stacking energy: -132.149 Base-Backbone interact. energy: 0.326 local terms energy: -129.570879 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -457.403752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.403752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.578301 (E_RNA) where: Base-Base interactions energy: -335.501 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.081 local terms energy: -125.996264 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -589.517239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.517239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780851 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.197 local terms energy: -165.169602 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -585.294547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.294547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403353 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.002 local terms energy: -156.500979 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -547.951560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062428 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.161 local terms energy: -149.816960 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -537.420522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.420522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306209 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.984 local terms energy: -141.910819 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -528.555971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.555971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.958580 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -138.822 Base-Backbone interact. energy: 0.567 local terms energy: -150.095187 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.486 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -510.706717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.706717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.186476 (E_RNA) where: Base-Base interactions energy: -373.953 where: short stacking energy: -141.426 Base-Backbone interact. energy: -0.324 local terms energy: -138.910010 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -503.050119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.050119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767152 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -140.132 Base-Backbone interact. energy: 3.826 local terms energy: -129.779122 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -38.627 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -499.373783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.373783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.361887 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -129.342 Base-Backbone interact. energy: -0.597 local terms energy: -126.294901 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -466.302002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.302002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.155677 (E_RNA) where: Base-Base interactions energy: -346.010 where: short stacking energy: -128.572 Base-Backbone interact. energy: 1.822 local terms energy: -125.968229 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 3.854 (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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -466.278212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.278212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.902849 (E_RNA) where: Base-Base interactions energy: -339.327 where: short stacking energy: -124.173 Base-Backbone interact. energy: 0.434 local terms energy: -133.010054 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 5.625 (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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -591.472254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872694 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.042 local terms energy: -165.061497 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -595.478896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.478896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.585605 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.001 local terms energy: -168.680048 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -545.011010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678407 (E_RNA) where: Base-Base interactions energy: -391.232 where: short stacking energy: -141.287 Base-Backbone interact. energy: 0.089 local terms energy: -154.535819 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -519.710645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.710645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838367 (E_RNA) where: Base-Base interactions energy: -370.676 where: short stacking energy: -137.824 Base-Backbone interact. energy: -1.115 local terms energy: -153.047574 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -523.083098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.083098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638685 (E_RNA) where: Base-Base interactions energy: -380.299 where: short stacking energy: -141.580 Base-Backbone interact. energy: 4.061 local terms energy: -147.400606 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -40.079 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -508.314452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.314452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048532 (E_RNA) where: Base-Base interactions energy: -373.763 where: short stacking energy: -140.073 Base-Backbone interact. energy: 1.030 local terms energy: -136.315316 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -491.811817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.811817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.028148 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -136.305 Base-Backbone interact. energy: -0.936 local terms energy: -127.092202 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -483.115950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.115950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.763117 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.725 local terms energy: -118.084032 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -36.846 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -472.736038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.736038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.495486 (E_RNA) where: Base-Base interactions energy: -349.676 where: short stacking energy: -131.373 Base-Backbone interact. energy: 7.137 local terms energy: -131.955860 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -38.246 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -456.670595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.670595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.127150 (E_RNA) where: Base-Base interactions energy: -339.802 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.224 local terms energy: -125.100925 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 8.457 (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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -597.270689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.742013 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.002 local terms energy: -164.127399 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -588.542570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655096 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.000 local terms energy: -162.820466 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -551.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552089 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -148.481 Base-Backbone interact. energy: 1.892 local terms energy: -146.932458 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -528.367937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.367937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797780 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.225 local terms energy: -140.003934 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -522.346259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.346259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248300 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -141.242 Base-Backbone interact. energy: 4.534 local terms energy: -139.553364 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -504.421546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.421546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.691834 (E_RNA) where: Base-Base interactions energy: -380.485 where: short stacking energy: -137.411 Base-Backbone interact. energy: 6.657 local terms energy: -131.864117 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -486.628120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.628120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857799 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.963 local terms energy: -129.090274 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -37.717 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -492.662740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.662740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.318449 (E_RNA) where: Base-Base interactions energy: -367.021 where: short stacking energy: -138.259 Base-Backbone interact. energy: -1.247 local terms energy: -128.050388 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -478.196670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.196670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.309042 (E_RNA) where: Base-Base interactions energy: -355.229 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.923 local terms energy: -127.157316 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -464.504974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.504974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.924076 (E_RNA) where: Base-Base interactions energy: -355.828 where: short stacking energy: -131.873 Base-Backbone interact. energy: 0.331 local terms energy: -112.427476 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.706459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.706459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033735 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.000 local terms energy: -164.626197 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.677 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -593.963545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003285 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.001 local terms energy: -158.173790 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -544.387839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821213 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.696 local terms energy: -147.261820 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -534.504072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.810600 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -146.201 Base-Backbone interact. energy: -1.213 local terms energy: -132.453043 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -503.806582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.806582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.021655 (E_RNA) where: Base-Base interactions energy: -375.736 where: short stacking energy: -137.835 Base-Backbone interact. energy: 3.971 local terms energy: -137.256639 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -524.144439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677784 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.478 local terms energy: -136.542041 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -509.932213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.932213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.854105 (E_RNA) where: Base-Base interactions energy: -375.773 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.235 local terms energy: -137.846387 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -502.737873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.737873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.554697 (E_RNA) where: Base-Base interactions energy: -371.685 where: short stacking energy: -133.037 Base-Backbone interact. energy: 0.856 local terms energy: -132.725306 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -37.827 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -492.702149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.702149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.122068 (E_RNA) where: Base-Base interactions energy: -362.235 where: short stacking energy: -125.716 Base-Backbone interact. energy: 0.419 local terms energy: -131.306023 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -456.508451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.508451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.606804 (E_RNA) where: Base-Base interactions energy: -341.633 where: short stacking energy: -122.702 Base-Backbone interact. energy: 1.081 local terms energy: -118.054789 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -595.850995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.850995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.066162 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.003 local terms energy: -169.437977 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.955 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: 196 Temperature: 0.950000 Total energy: -592.055468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388875 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.004 local terms energy: -172.360546 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -50.803 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -532.021505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.021505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153983 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -145.264 Base-Backbone interact. energy: -1.044 local terms energy: -138.885437 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -42.198 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -531.473812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891515 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -138.691 Base-Backbone interact. energy: 2.703 local terms energy: -154.250201 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -528.042837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.042837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.243618 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -142.614 Base-Backbone interact. energy: 0.174 local terms energy: -134.141969 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -522.620207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.620207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833762 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -140.833 Base-Backbone interact. energy: 0.045 local terms energy: -134.511048 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -506.172964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.172964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.019953 (E_RNA) where: Base-Base interactions energy: -365.963 where: short stacking energy: -136.461 Base-Backbone interact. energy: -1.425 local terms energy: -139.724171 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -492.901116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.901116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.029884 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.692 local terms energy: -133.686700 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -484.495291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.495291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.735327 (E_RNA) where: Base-Base interactions energy: -349.286 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.512 local terms energy: -139.937594 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -438.302976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.302976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.664490 (E_RNA) where: Base-Base interactions energy: -331.876 where: short stacking energy: -114.816 Base-Backbone interact. energy: 0.574 local terms energy: -108.362457 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -597.920298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.920298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197625 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.001 local terms energy: -163.364399 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.277 (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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -583.701914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.089267 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.061 local terms energy: -156.198674 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -537.301514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548809 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -145.855 Base-Backbone interact. energy: 3.025 local terms energy: -144.546685 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -38.672 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -528.709412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059222 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -144.785 Base-Backbone interact. energy: 0.272 local terms energy: -140.947110 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -37.066 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -529.031187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.031187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406232 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -147.023 Base-Backbone interact. energy: 2.193 local terms energy: -135.092072 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -41.309 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -520.565930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.565930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.218197 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -149.357 Base-Backbone interact. energy: 1.279 local terms energy: -139.713260 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -38.602 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -501.312823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.255855 (E_RNA) where: Base-Base interactions energy: -375.135 where: short stacking energy: -138.127 Base-Backbone interact. energy: 3.818 local terms energy: -130.990407 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -483.892526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.265552 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -133.602 Base-Backbone interact. energy: 4.564 local terms energy: -132.077834 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -39.569 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -481.341465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.341465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.187470 (E_RNA) where: Base-Base interactions energy: -357.716 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.169 local terms energy: -127.302386 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -38.937 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -471.742251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.742251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.279607 (E_RNA) where: Base-Base interactions energy: -337.788 where: short stacking energy: -123.636 Base-Backbone interact. energy: 2.959 local terms energy: -138.450634 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -41.074 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -596.615734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851361 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.165 local terms energy: -165.107474 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.031 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -584.777589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944849 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.024 local terms energy: -161.378972 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -541.234172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.234172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373804 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -147.040 Base-Backbone interact. energy: 0.313 local terms energy: -149.403985 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -539.984699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.543979 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.304 local terms energy: -133.532429 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -532.130492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.130492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711407 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -147.098 Base-Backbone interact. energy: 2.515 local terms energy: -143.395349 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -511.979549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.849586 (E_RNA) where: Base-Base interactions energy: -385.700 where: short stacking energy: -140.820 Base-Backbone interact. energy: 1.996 local terms energy: -137.146202 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -490.339040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.339040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770888 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -125.318 Base-Backbone interact. energy: 0.317 local terms energy: -122.164795 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -474.572373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.572373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.484028 (E_RNA) where: Base-Base interactions energy: -352.303 where: short stacking energy: -135.777 Base-Backbone interact. energy: 3.029 local terms energy: -134.210580 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -486.676707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.676707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.052706 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -128.014 Base-Backbone interact. energy: 0.259 local terms energy: -143.275634 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 1.376 (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: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -466.600493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.600493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.171611 (E_RNA) where: Base-Base interactions energy: -355.060 where: short stacking energy: -125.356 Base-Backbone interact. energy: 0.160 local terms energy: -113.271838 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -35.441 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -591.863523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.863523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993480 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.001 local terms energy: -161.382212 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -581.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.307150 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.003 local terms energy: -158.479629 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -536.072092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.072092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662706 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -143.158 Base-Backbone interact. energy: 0.427 local terms energy: -146.030101 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -532.065851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.065851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.325638 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -141.700 Base-Backbone interact. energy: 0.001 local terms energy: -139.920512 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -514.871600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.871600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.106403 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -142.010 Base-Backbone interact. energy: -1.354 local terms energy: -136.826395 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -518.134162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.134162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082285 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -134.990 Base-Backbone interact. energy: 0.956 local terms energy: -132.229648 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -37.894 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -507.877796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.877796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.280087 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -138.970 Base-Backbone interact. energy: -0.531 local terms energy: -129.242072 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -501.839449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.839449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.267136 (E_RNA) where: Base-Base interactions energy: -371.343 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.097 local terms energy: -136.827782 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -468.094103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.094103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877170 (E_RNA) where: Base-Base interactions energy: -343.030 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.941 local terms energy: -125.906507 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -37.793 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -465.851731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.851731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.905884 (E_RNA) where: Base-Base interactions energy: -342.619 where: short stacking energy: -124.509 Base-Backbone interact. energy: 0.411 local terms energy: -130.740984 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -587.777668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040450 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.004 local terms energy: -156.953873 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -589.393947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.393947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.745329 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.004 local terms energy: -161.823516 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -530.384121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.384121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781170 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -140.912 Base-Backbone interact. energy: 1.323 local terms energy: -150.854940 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -531.589531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.589531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157806 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -150.099 Base-Backbone interact. energy: 0.189 local terms energy: -141.311674 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.726 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -534.274691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.375769 (E_RNA) where: Base-Base interactions energy: -394.751 where: short stacking energy: -142.249 Base-Backbone interact. energy: -0.606 local terms energy: -139.018605 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -513.124427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.458678 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -132.397 Base-Backbone interact. energy: 3.235 local terms energy: -139.562373 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -499.151132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.151132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.510951 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.523 local terms energy: -134.159876 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -474.878908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.754830 (E_RNA) where: Base-Base interactions energy: -363.091 where: short stacking energy: -126.806 Base-Backbone interact. energy: 5.236 local terms energy: -122.898996 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -32.828 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -492.208737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.208737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.501307 (E_RNA) where: Base-Base interactions energy: -351.237 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.050 local terms energy: -143.708762 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -463.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.995705 (E_RNA) where: Base-Base interactions energy: -347.279 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.738 local terms energy: -116.979048 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -38.352 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -588.220884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566253 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.004 local terms energy: -158.658075 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -49.957 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: 201 Temperature: 0.950000 Total energy: -593.770501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291816 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.000 local terms energy: -165.588489 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -540.294236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.294236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965270 (E_RNA) where: Base-Base interactions energy: -393.364 where: short stacking energy: -135.256 Base-Backbone interact. energy: 0.601 local terms energy: -148.202356 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -543.047842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.986116 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -143.267 Base-Backbone interact. energy: 0.780 local terms energy: -156.460339 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -527.581949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.581949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039893 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -147.543 Base-Backbone interact. energy: 3.040 local terms energy: -142.110682 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -513.403990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.403990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.591853 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.263 local terms energy: -127.521432 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -35.264 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -511.360551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.360551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.028635 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -131.393 Base-Backbone interact. energy: 0.681 local terms energy: -141.944003 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -484.707863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.707863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.897247 (E_RNA) where: Base-Base interactions energy: -359.846 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.603 local terms energy: -125.788362 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -478.258191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.258191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.700171 (E_RNA) where: Base-Base interactions energy: -352.862 where: short stacking energy: -124.738 Base-Backbone interact. energy: 0.152 local terms energy: -127.989453 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 2.442 (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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -454.361298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.361298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.593070 (E_RNA) where: Base-Base interactions energy: -318.416 where: short stacking energy: -114.408 Base-Backbone interact. energy: 0.893 local terms energy: -138.069453 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -37.230 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -599.376153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.582454 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.001 local terms energy: -169.262152 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -52.312 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -590.634513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879986 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.003 local terms energy: -152.340970 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -548.600439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.600439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.918070 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -143.475 Base-Backbone interact. energy: 3.756 local terms energy: -154.539940 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -39.270 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -521.422086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.422086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.506316 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -134.414 Base-Backbone interact. energy: 8.000 local terms energy: -148.149525 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -518.215287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.215287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072917 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -141.603 Base-Backbone interact. energy: -0.396 local terms energy: -146.609157 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -511.037530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.037530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.264646 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -140.126 Base-Backbone interact. energy: 1.518 local terms energy: -145.197349 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -500.003357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.003357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.594795 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -128.518 Base-Backbone interact. energy: 1.527 local terms energy: -130.808766 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -501.467155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.467155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846356 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -139.624 Base-Backbone interact. energy: 0.022 local terms energy: -123.186924 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -475.191912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.191912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.491412 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -141.520 Base-Backbone interact. energy: 1.468 local terms energy: -110.617355 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -458.188827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.188827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.678824 (E_RNA) where: Base-Base interactions energy: -349.737 where: short stacking energy: -124.651 Base-Backbone interact. energy: 1.726 local terms energy: -118.667853 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -596.750421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281133 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.000 local terms energy: -172.956733 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -52.800 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -591.217789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534855 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -162.532254 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -549.556630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.556630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954266 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -143.923 Base-Backbone interact. energy: 5.006 local terms energy: -148.253246 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -536.627096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.627096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.544753 (E_RNA) where: Base-Base interactions energy: -393.473 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.192 local terms energy: -145.879817 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -514.718437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.571943 (E_RNA) where: Base-Base interactions energy: -359.219 where: short stacking energy: -121.868 Base-Backbone interact. energy: 1.876 local terms energy: -158.228659 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -39.630 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -498.487572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.487572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.040422 (E_RNA) where: Base-Base interactions energy: -363.395 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.291 local terms energy: -136.354425 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -38.210 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -502.825869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.825869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193895 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -135.903 Base-Backbone interact. energy: 3.883 local terms energy: -135.370823 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -515.862537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.862537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740426 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -147.530 Base-Backbone interact. energy: 3.277 local terms energy: -136.412423 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -41.479 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -484.275041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.275041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.181162 (E_RNA) where: Base-Base interactions energy: -359.855 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.844 local terms energy: -128.482688 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -482.537715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.537715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.748196 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -129.510 Base-Backbone interact. energy: -1.665 local terms energy: -127.879736 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -36.992 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -597.331976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371417 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.002 local terms energy: -164.107385 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -589.742689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944961 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.114 local terms energy: -155.559733 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -48.785 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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -552.446946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.446946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894662 (E_RNA) where: Base-Base interactions energy: -403.287 where: short stacking energy: -152.803 Base-Backbone interact. energy: 2.753 local terms energy: -152.361125 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -40.602 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: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -528.983752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.983752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056944 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -136.835 Base-Backbone interact. energy: 0.997 local terms energy: -146.216178 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -40.555 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -508.283245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.283245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.773873 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.709 local terms energy: -135.382935 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -496.951236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.951236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.435027 (E_RNA) where: Base-Base interactions energy: -364.071 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.052 local terms energy: -135.312081 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -501.437229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.437229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.447094 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -135.986 Base-Backbone interact. energy: 4.770 local terms energy: -134.063440 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -497.330701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.330701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.326569 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -134.237 Base-Backbone interact. energy: 1.878 local terms energy: -129.912920 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -484.820352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.678895 (E_RNA) where: Base-Base interactions energy: -362.752 where: short stacking energy: -134.476 Base-Backbone interact. energy: 1.101 local terms energy: -126.028510 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -36.425 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -469.680962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.680962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.669071 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -130.229 Base-Backbone interact. energy: -1.071 local terms energy: -114.038393 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 4.988 (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: 205 Temperature: 0.900000 Total energy: -596.388179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.388179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.547846 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.044 local terms energy: -170.062135 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -583.075156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468009 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.000 local terms energy: -156.817646 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -549.648345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133423 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.848 local terms energy: -137.883608 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -525.069200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.069200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.613936 (E_RNA) where: Base-Base interactions energy: -385.593 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.841 local terms energy: -139.355308 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -523.082684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.082684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910108 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.209 local terms energy: -144.195861 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -499.240811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246779 (E_RNA) where: Base-Base interactions energy: -367.082 where: short stacking energy: -133.553 Base-Backbone interact. energy: 3.756 local terms energy: -139.920979 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -482.169155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.169155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.754869 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -127.576 Base-Backbone interact. energy: 0.182 local terms energy: -118.474028 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -487.594718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.417976 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -130.479 Base-Backbone interact. energy: 1.290 local terms energy: -130.449319 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 2.823 (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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -468.486284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.486284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.121749 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -121.578 Base-Backbone interact. energy: 5.225 local terms energy: -131.016244 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -38.242 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -460.068390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.068390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.208345 (E_RNA) where: Base-Base interactions energy: -355.658 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.561 local terms energy: -106.989658 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -593.176486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632918 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.003 local terms energy: -163.978982 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -594.815308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.815308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.091689 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.002 local terms energy: -172.217459 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -540.119737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.425808 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.695 local terms energy: -155.456246 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -40.215 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -544.514963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.514963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046637 (E_RNA) where: Base-Base interactions energy: -398.413 where: short stacking energy: -151.480 Base-Backbone interact. energy: 2.134 local terms energy: -148.767977 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -518.337852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.337852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.846835 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -131.126 Base-Backbone interact. energy: 0.420 local terms energy: -143.804651 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 3.509 (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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -514.940510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.940510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421078 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.865 local terms energy: -136.766118 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -41.321 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -499.805371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.125247 (E_RNA) where: Base-Base interactions energy: -370.789 where: short stacking energy: -133.405 Base-Backbone interact. energy: 0.230 local terms energy: -130.566641 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -38.735 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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -457.564002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.564002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.810892 (E_RNA) where: Base-Base interactions energy: -357.548 where: short stacking energy: -127.746 Base-Backbone interact. energy: -0.339 local terms energy: -102.924076 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -31.427 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -492.099530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.099530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.291521 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.632 local terms energy: -133.675537 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -41.040 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -459.821569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.821569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.952649 (E_RNA) where: Base-Base interactions energy: -360.627 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.155 local terms energy: -103.169986 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 4.131 (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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -590.042539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270958 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.003 local terms energy: -168.814949 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -604.453982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.886521 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -175.410 Base-Backbone interact. energy: -0.280 local terms energy: -166.813156 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -547.226652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.226652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.397277 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -154.905 Base-Backbone interact. energy: 3.091 local terms energy: -140.846265 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -528.401965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.401965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356867 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -148.279 Base-Backbone interact. energy: 3.709 local terms energy: -140.502549 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -41.417 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: 207 Temperature: 1.100000 Total energy: -511.006846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.006846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.012954 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.450 local terms energy: -140.771897 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -501.249846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.249846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.721906 (E_RNA) where: Base-Base interactions energy: -370.824 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.281 local terms energy: -131.616737 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -496.604532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.604532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.173159 (E_RNA) where: Base-Base interactions energy: -370.547 where: short stacking energy: -135.052 Base-Backbone interact. energy: 0.041 local terms energy: -127.823790 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -493.701969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.468786 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.777 local terms energy: -127.496786 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -41.036 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -464.693422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594066 (E_RNA) where: Base-Base interactions energy: -337.067 where: short stacking energy: -126.643 Base-Backbone interact. energy: -2.534 local terms energy: -128.992749 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -474.441386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.441386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.747584 (E_RNA) where: Base-Base interactions energy: -364.158 where: short stacking energy: -137.213 Base-Backbone interact. energy: 0.161 local terms energy: -113.750389 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -37.784 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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -597.586063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598293 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.041 local terms energy: -167.000799 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.824 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: 208 Temperature: 0.950000 Total energy: -587.877275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.877275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007810 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.001 local terms energy: -170.455009 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -538.682775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.682775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.899888 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -150.637 Base-Backbone interact. energy: 4.104 local terms energy: -141.113724 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -547.982968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.111558 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -145.070 Base-Backbone interact. energy: 1.025 local terms energy: -150.960694 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -502.910436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.910436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.859566 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.045 local terms energy: -135.315067 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.982 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -510.882053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.882053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.071660 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -139.418 Base-Backbone interact. energy: 5.699 local terms energy: -142.487208 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -490.370913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.370913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.008266 (E_RNA) where: Base-Base interactions energy: -362.606 where: short stacking energy: -130.097 Base-Backbone interact. energy: 0.835 local terms energy: -130.237600 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -38.209 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -508.577457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.577457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.891540 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -139.553 Base-Backbone interact. energy: 2.427 local terms energy: -140.524651 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -42.375 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: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -472.669551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.426309 (E_RNA) where: Base-Base interactions energy: -354.241 where: short stacking energy: -132.032 Base-Backbone interact. energy: 0.627 local terms energy: -122.812345 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -441.530677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.530677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306159 (E_RNA) where: Base-Base interactions energy: -310.296 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.565 local terms energy: -134.445496 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -594.880120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011170 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.001 local terms energy: -165.015138 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.819 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: 209 Temperature: 0.950000 Total energy: -599.350694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635173 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.001 local terms energy: -173.642350 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -541.369112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.633432 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -149.063 Base-Backbone interact. energy: 0.189 local terms energy: -148.170205 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.884 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: 209 Temperature: 1.050000 Total energy: -549.914397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.914397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368238 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -148.485 Base-Backbone interact. energy: 0.666 local terms energy: -147.864864 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -37.294 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -528.932872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.932872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.297802 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -138.752 Base-Backbone interact. energy: 0.024 local terms energy: -143.970692 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -530.985858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.433656 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -143.765 Base-Backbone interact. energy: 1.005 local terms energy: -154.920444 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -39.372 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -496.086374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.086374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.009413 (E_RNA) where: Base-Base interactions energy: -371.054 where: short stacking energy: -134.827 Base-Backbone interact. energy: 2.777 local terms energy: -128.732349 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.504 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -504.004842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.004842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.725579 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -133.469 Base-Backbone interact. energy: 3.594 local terms energy: -150.978450 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -468.973992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.973992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422373 (E_RNA) where: Base-Base interactions energy: -356.701 where: short stacking energy: -132.511 Base-Backbone interact. energy: 0.666 local terms energy: -118.387023 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -425.598020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.598020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.137410 (E_RNA) where: Base-Base interactions energy: -322.159 where: short stacking energy: -115.299 Base-Backbone interact. energy: 1.363 local terms energy: -110.341268 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -596.188776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317111 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.001 local terms energy: -171.724997 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -580.595005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024231 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.001 local terms energy: -164.655894 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -48.451 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -548.816600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.579570 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -144.085 Base-Backbone interact. energy: -1.380 local terms energy: -147.953828 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -539.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423563 (E_RNA) where: Base-Base interactions energy: -398.037 where: short stacking energy: -143.208 Base-Backbone interact. energy: 2.494 local terms energy: -144.880829 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -528.204135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.475356 (E_RNA) where: Base-Base interactions energy: -378.136 where: short stacking energy: -141.090 Base-Backbone interact. energy: -0.194 local terms energy: -152.145922 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 2.271 (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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -518.789953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079936 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -143.709 Base-Backbone interact. energy: 0.856 local terms energy: -139.483653 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -507.106613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.225670 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -129.208 Base-Backbone interact. energy: 0.444 local terms energy: -134.009727 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -496.288572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.288572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690215 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -132.696 Base-Backbone interact. energy: 0.492 local terms energy: -142.797825 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -39.212 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -450.652576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.652576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.289107 (E_RNA) where: Base-Base interactions energy: -342.324 where: short stacking energy: -123.154 Base-Backbone interact. energy: 0.817 local terms energy: -111.781555 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -33.203 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -417.027492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.027492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.641002 (E_RNA) where: Base-Base interactions energy: -318.822 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.271 local terms energy: -105.547788 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 7.614 (S_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: 211 Temperature: 0.900000 Total energy: -591.955954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.219754 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.042 local terms energy: -166.767130 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.991 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -583.029462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.257713 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -157.068957 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.573 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -549.775507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.775507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145108 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -148.561 Base-Backbone interact. energy: -1.812 local terms energy: -150.620708 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -543.724352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.724352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130625 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -145.809 Base-Backbone interact. energy: 2.853 local terms energy: -149.412217 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -527.678027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.064185 (E_RNA) where: Base-Base interactions energy: -387.706 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.434 local terms energy: -139.924729 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -516.978810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.487383 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -135.664 Base-Backbone interact. energy: 1.607 local terms energy: -137.372567 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -506.767611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.774078 (E_RNA) where: Base-Base interactions energy: -376.999 where: short stacking energy: -138.353 Base-Backbone interact. energy: 1.968 local terms energy: -134.742813 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -493.543722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.543722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.051154 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -149.705 Base-Backbone interact. energy: -1.289 local terms energy: -119.229028 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -454.504005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.504005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.063889 (E_RNA) where: Base-Base interactions energy: -334.074 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.636 local terms energy: -121.354198 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -426.792537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.792537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.342746 (E_RNA) where: Base-Base interactions energy: -323.200 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.122 local terms energy: -108.020503 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -30.725 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -589.454214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.454214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583352 (E_RNA) where: Base-Base interactions energy: -428.335 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.045 local terms energy: -161.203149 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.378 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -588.846713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995481 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.292 local terms energy: -156.784588 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.469 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -552.014770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.014770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.263227 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -142.715 Base-Backbone interact. energy: -2.763 local terms energy: -154.150786 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -40.692 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -533.790330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.916471 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.383 local terms energy: -139.891639 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -526.281950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.281950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444855 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -148.007 Base-Backbone interact. energy: 1.896 local terms energy: -136.251028 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -519.326302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.825408 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.054 local terms energy: -132.755347 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -487.924098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.924098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560164 (E_RNA) where: Base-Base interactions energy: -368.132 where: short stacking energy: -137.298 Base-Backbone interact. energy: 2.973 local terms energy: -123.400676 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -38.922 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -504.661160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.661160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.275209 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -140.895 Base-Backbone interact. energy: 0.897 local terms energy: -134.021055 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -501.886368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.886368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543827 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -134.268 Base-Backbone interact. energy: 0.306 local terms energy: -131.358988 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 2.657 (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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -402.133469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.133469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.638204 (E_RNA) where: Base-Base interactions energy: -302.629 where: short stacking energy: -113.108 Base-Backbone interact. energy: -0.170 local terms energy: -108.839105 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -27.313 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -601.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177856 (E_RNA) where: Base-Base interactions energy: -430.028 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.156 local terms energy: -171.993489 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -558.682365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.682365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253197 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -153.008 Base-Backbone interact. energy: 0.696 local terms energy: -149.963477 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -581.043442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646577 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.042 local terms energy: -166.356603 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.160 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -535.259553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.259553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.415979 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -144.777 Base-Backbone interact. energy: 0.406 local terms energy: -141.910250 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -38.986 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: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -533.606737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.606737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991010 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.945 local terms energy: -136.262312 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -517.275275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.275275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895186 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -136.784 Base-Backbone interact. energy: 1.541 local terms energy: -140.592430 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -39.626 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -511.963819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.963819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.460720 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -145.142 Base-Backbone interact. energy: -1.220 local terms energy: -128.594154 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -475.925976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.925976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.622370 (E_RNA) where: Base-Base interactions energy: -347.762 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.550 local terms energy: -130.311191 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -38.334 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -504.426391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.199033 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.099 local terms energy: -140.536818 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -391.225443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.225443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.042926 (E_RNA) where: Base-Base interactions energy: -294.265 where: short stacking energy: -103.532 Base-Backbone interact. energy: 1.618 local terms energy: -104.395544 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -24.851 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -595.700240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.700240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925561 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.122 local terms energy: -162.407806 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -51.402 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -565.837458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433902 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -158.749 Base-Backbone interact. energy: 2.452 local terms energy: -151.236837 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -584.168423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308419 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.001 local terms energy: -158.722316 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -538.560250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256527 (E_RNA) where: Base-Base interactions energy: -389.476 where: short stacking energy: -143.468 Base-Backbone interact. energy: 2.183 local terms energy: -152.705968 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -525.811492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280081 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -140.655 Base-Backbone interact. energy: 1.631 local terms energy: -136.826785 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -510.783961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.783961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.120638 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -143.067 Base-Backbone interact. energy: 2.527 local terms energy: -129.265426 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -39.084 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -493.562700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.562700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.208378 (E_RNA) where: Base-Base interactions energy: -358.433 where: short stacking energy: -128.910 Base-Backbone interact. energy: 10.442 local terms energy: -147.217705 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 1.646 (S_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: 214 Temperature: 1.250000 Total energy: -495.659687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.659687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.532804 (E_RNA) where: Base-Base interactions energy: -363.213 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.400 local terms energy: -134.920172 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.586 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -489.142810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.142810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931794 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.959 local terms energy: -131.125545 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -380.932840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.932840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.715506 (E_RNA) where: Base-Base interactions energy: -283.657 where: short stacking energy: -104.857 Base-Backbone interact. energy: 0.606 local terms energy: -105.664582 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -601.782229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.870814 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.000 local terms energy: -173.173410 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -584.690379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.155974 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.001 local terms energy: -158.005754 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -551.990538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733801 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -155.029 Base-Backbone interact. energy: 0.112 local terms energy: -143.667996 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -526.225031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.225031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685115 (E_RNA) where: Base-Base interactions energy: -382.925 where: short stacking energy: -139.285 Base-Backbone interact. energy: -1.095 local terms energy: -143.675684 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -532.402031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976191 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -147.536 Base-Backbone interact. energy: -1.631 local terms energy: -132.629119 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.574 (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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -495.145680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.510682 (E_RNA) where: Base-Base interactions energy: -363.735 where: short stacking energy: -139.795 Base-Backbone interact. energy: 1.076 local terms energy: -133.931592 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -505.386025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.386025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.073321 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.435 local terms energy: -127.732159 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -496.238232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.238232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.796958 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -133.099 Base-Backbone interact. energy: 0.704 local terms energy: -134.009434 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -38.349 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -487.656686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.656686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.158398 (E_RNA) where: Base-Base interactions energy: -358.963 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.621 local terms energy: -131.574164 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -384.808794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.808794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.917989 (E_RNA) where: Base-Base interactions energy: -277.162 where: short stacking energy: -105.512 Base-Backbone interact. energy: 2.278 local terms energy: -120.033618 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 10.109 (S_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: 216 Temperature: 0.900000 Total energy: -592.319233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519984 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.004 local terms energy: -164.294106 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -51.673 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: 216 Temperature: 0.950000 Total energy: -583.016677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.239067 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.044 local terms energy: -162.940593 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.414 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -545.663702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185141 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -150.917 Base-Backbone interact. energy: 0.996 local terms energy: -144.531040 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -519.596829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.596829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.653731 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -140.701 Base-Backbone interact. energy: 0.722 local terms energy: -147.071568 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -513.365706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.365706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270706 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.263 local terms energy: -144.425973 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -524.770846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.770846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082840 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.296 local terms energy: -138.766317 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -509.929266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.929266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278531 (E_RNA) where: Base-Base interactions energy: -376.563 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.489 local terms energy: -136.226501 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -492.738629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.738629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.637185 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -129.495 Base-Backbone interact. energy: 2.730 local terms energy: -140.290334 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -495.957555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.957555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.935367 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.557 local terms energy: -141.448537 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -377.828780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.828780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.888959 (E_RNA) where: Base-Base interactions energy: -275.574 where: short stacking energy: -104.154 Base-Backbone interact. energy: 0.229 local terms energy: -112.543451 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -581.488146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045542 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.645 local terms energy: -163.695766 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.340 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: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -590.560560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700964 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.003 local terms energy: -165.186684 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -547.323344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.821916 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -146.982 Base-Backbone interact. energy: 1.659 local terms energy: -148.420269 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -540.871681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.179809 (E_RNA) where: Base-Base interactions energy: -388.927 where: short stacking energy: -139.479 Base-Backbone interact. energy: 0.148 local terms energy: -153.042672 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -513.193795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.193795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.283105 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -143.720 Base-Backbone interact. energy: 0.156 local terms energy: -129.966606 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -490.945734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.945734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.760261 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -131.385 Base-Backbone interact. energy: 0.216 local terms energy: -134.655892 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -527.228347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.916235 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.594 local terms energy: -148.573437 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.495 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -485.884875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.884875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.614484 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -128.029 Base-Backbone interact. energy: 1.642 local terms energy: -124.698626 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -493.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.873011 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.557 local terms energy: -127.411899 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -382.129367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.129367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.622036 (E_RNA) where: Base-Base interactions energy: -299.271 where: short stacking energy: -111.460 Base-Backbone interact. energy: 1.661 local terms energy: -95.012411 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 10.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -594.733534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791526 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -167.932909 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -587.273885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.404521 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.002 local terms energy: -164.499647 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -543.198791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.198791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.029044 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.575 local terms energy: -142.030440 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -536.645342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.645342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.911116 (E_RNA) where: Base-Base interactions energy: -399.867 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.150 local terms energy: -136.894055 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -525.354369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.354369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.595663 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -140.430 Base-Backbone interact. energy: -1.294 local terms energy: -139.127556 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -510.069974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.069974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.272574 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -137.182 Base-Backbone interact. energy: 0.374 local terms energy: -138.682862 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -38.855 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -519.667264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.900230 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.801 local terms energy: -139.655055 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -481.248996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.248996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.645717 (E_RNA) where: Base-Base interactions energy: -353.253 where: short stacking energy: -129.903 Base-Backbone interact. energy: -0.758 local terms energy: -132.634449 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -477.448254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.448254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.672098 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -141.167 Base-Backbone interact. energy: 0.759 local terms energy: -113.335767 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -377.945447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.682986 (E_RNA) where: Base-Base interactions energy: -302.702 where: short stacking energy: -100.807 Base-Backbone interact. energy: 5.114 local terms energy: -90.095202 where: bonds (distance) C4'-P energy: -9.075 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -595.209590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571665 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.057 local terms energy: -170.084807 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -579.867421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006987 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.250 local terms energy: -162.156548 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -545.473127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.473127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.580596 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.763 local terms energy: -142.979568 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -535.851715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.851715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180673 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -144.293 Base-Backbone interact. energy: -1.096 local terms energy: -135.825999 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -522.431427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.431427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.681332 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -138.684 Base-Backbone interact. energy: 1.746 local terms energy: -136.962775 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -523.206673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742318 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -152.547 Base-Backbone interact. energy: 0.119 local terms energy: -129.712139 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -497.581526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.581526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.573393 (E_RNA) where: Base-Base interactions energy: -367.876 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.218 local terms energy: -130.479564 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -478.915172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.915172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.519960 (E_RNA) where: Base-Base interactions energy: -355.616 where: short stacking energy: -137.077 Base-Backbone interact. energy: 1.358 local terms energy: -130.261603 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -470.264014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.264014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.386896 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -132.728 Base-Backbone interact. energy: 3.111 local terms energy: -119.286339 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -368.223761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.223761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.476493 (E_RNA) where: Base-Base interactions energy: -275.885 where: short stacking energy: -91.699 Base-Backbone interact. energy: 1.800 local terms energy: -105.391263 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 11.253 (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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -605.402080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.512988 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.000 local terms energy: -167.913624 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -51.849 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -586.970378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.970378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099393 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.002 local terms energy: -156.706857 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -550.137145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.137145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.398726 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -144.799 Base-Backbone interact. energy: -1.481 local terms energy: -152.341892 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -533.811041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.811041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.543321 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.406 local terms energy: -153.573929 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -40.866 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: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -530.669586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.669586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021870 (E_RNA) where: Base-Base interactions energy: -390.102 where: short stacking energy: -141.792 Base-Backbone interact. energy: 3.103 local terms energy: -144.023004 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -525.137659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.137659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.329046 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -142.712 Base-Backbone interact. energy: 0.106 local terms energy: -144.749865 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -41.095 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -503.530759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.530759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244247 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.098 local terms energy: -129.692331 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -498.640089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.640089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.722687 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.592 local terms energy: -127.953920 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -495.159681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.159681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.037867 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -134.483 Base-Backbone interact. energy: 1.720 local terms energy: -127.740111 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -379.211599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.211599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.786510 (E_RNA) where: Base-Base interactions energy: -275.951 where: short stacking energy: -87.030 Base-Backbone interact. energy: 1.718 local terms energy: -112.554046 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 7.575 (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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -601.858619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.218177 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.157 local terms energy: -169.925342 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -586.241882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407177 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.412 local terms energy: -161.025421 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -541.193434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.193434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107811 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.937 local terms energy: -136.110884 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -539.389147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.389147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.013083 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.964 local terms energy: -141.908427 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -518.377042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.377042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.116302 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.725 local terms energy: -127.897984 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -37.225 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -522.953396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.953396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.559389 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -149.096 Base-Backbone interact. energy: 1.648 local terms energy: -124.359826 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -41.176 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -503.416018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.416018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063531 (E_RNA) where: Base-Base interactions energy: -365.688 where: short stacking energy: -140.071 Base-Backbone interact. energy: -1.056 local terms energy: -141.319646 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -497.644326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.804263 (E_RNA) where: Base-Base interactions energy: -377.469 where: short stacking energy: -138.629 Base-Backbone interact. energy: 0.600 local terms energy: -122.934931 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -470.834616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.834616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.161632 (E_RNA) where: Base-Base interactions energy: -351.547 where: short stacking energy: -131.488 Base-Backbone interact. energy: 1.918 local terms energy: -124.532417 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -37.816 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: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -383.667069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.667069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.716449 (E_RNA) where: Base-Base interactions energy: -271.057 where: short stacking energy: -105.144 Base-Backbone interact. energy: -1.274 local terms energy: -119.384461 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -593.200199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286397 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.001 local terms energy: -162.145013 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.532 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: 222 Temperature: 0.950000 Total energy: -593.073073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411313 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.400 local terms energy: -157.460945 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -522.448866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.448866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.045597 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -140.033 Base-Backbone interact. energy: -1.331 local terms energy: -140.841166 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -545.613989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.806758 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -142.795 Base-Backbone interact. energy: 2.784 local terms energy: -152.788386 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -527.335875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.335875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541931 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.577 local terms energy: -145.243224 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -514.815601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486204 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -136.388 Base-Backbone interact. energy: 1.176 local terms energy: -132.923487 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -508.077316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.077316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.907353 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -139.718 Base-Backbone interact. energy: 0.076 local terms energy: -124.628304 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -38.034 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -500.688856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727049 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -139.181 Base-Backbone interact. energy: -1.404 local terms energy: -142.567367 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -475.112037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759267 (E_RNA) where: Base-Base interactions energy: -356.171 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.432 local terms energy: -121.155746 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -33.050 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -356.570776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.570776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.623955 (E_RNA) where: Base-Base interactions energy: -259.943 where: short stacking energy: -91.536 Base-Backbone interact. energy: 2.800 local terms energy: -108.480803 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -586.850261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011477 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.004 local terms energy: -165.231899 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -591.306700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.306700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495034 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.007 local terms energy: -167.624139 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.181 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: 223 Temperature: 1.000000 Total energy: -524.450965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.450965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306535 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.944 local terms energy: -146.134098 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -540.369051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.369051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.864956 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -147.169 Base-Backbone interact. energy: 3.935 local terms energy: -147.995698 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -40.413 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: 223 Temperature: 1.100000 Total energy: -534.767432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791431 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -143.362 Base-Backbone interact. energy: 4.166 local terms energy: -145.458327 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -519.495067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.495067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.904788 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -141.476 Base-Backbone interact. energy: 0.371 local terms energy: -132.682330 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -494.974494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.974494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.807668 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.389 local terms energy: -130.145477 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -489.518434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.518434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.612026 (E_RNA) where: Base-Base interactions energy: -363.622 where: short stacking energy: -137.097 Base-Backbone interact. energy: -1.316 local terms energy: -129.674060 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -473.733487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.733487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.538816 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -124.569 Base-Backbone interact. energy: 2.689 local terms energy: -116.854030 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -368.053619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.053619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.075264 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -99.566 Base-Backbone interact. energy: 0.385 local terms energy: -109.168043 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -597.488232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.488232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.680875 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.001 local terms energy: -163.295234 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -582.228474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589238 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.003 local terms energy: -166.090921 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -539.779831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.779831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.866340 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -146.270 Base-Backbone interact. energy: 2.681 local terms energy: -132.096967 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -516.679927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.679927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.571887 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -148.805 Base-Backbone interact. energy: 2.101 local terms energy: -137.103144 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -527.136268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.136268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.245471 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -143.063 Base-Backbone interact. energy: 0.899 local terms energy: -140.170971 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -524.767189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.767189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.460910 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -144.117 Base-Backbone interact. energy: -1.822 local terms energy: -135.438748 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -501.742279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.742279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.148832 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.046 local terms energy: -140.712539 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -39.168 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -491.514765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.816236 (E_RNA) where: Base-Base interactions energy: -373.375 where: short stacking energy: -132.001 Base-Backbone interact. energy: 0.708 local terms energy: -119.148766 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -468.535012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.535012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462889 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.429 local terms energy: -121.644800 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -353.607710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.607710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.600355 (E_RNA) where: Base-Base interactions energy: -253.823 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.847 local terms energy: -109.930291 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 10.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -598.823786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056893 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.001 local terms energy: -171.047425 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -550.711194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084627 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -156.842 Base-Backbone interact. energy: 2.444 local terms energy: -145.229661 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -580.803633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169072 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.004 local terms energy: -159.888672 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -50.208 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -535.507879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.290204 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -140.859 Base-Backbone interact. energy: 1.368 local terms energy: -152.419762 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -515.145779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.145779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809459 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.230 local terms energy: -138.839996 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -518.320917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.320917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.881718 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.523 local terms energy: -136.517650 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -511.550862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.550862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.278913 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.607 local terms energy: -134.881834 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -494.527279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.527279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.367589 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.160 local terms energy: -134.108322 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -498.255874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.255874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937894 (E_RNA) where: Base-Base interactions energy: -367.677 where: short stacking energy: -132.425 Base-Backbone interact. energy: 3.771 local terms energy: -136.032148 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -340.937675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.937675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.147969 (E_RNA) where: Base-Base interactions energy: -249.576 where: short stacking energy: -84.482 Base-Backbone interact. energy: 1.812 local terms energy: -103.383471 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -592.037902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443893 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.291 local terms energy: -162.199874 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.488 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -555.093298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.629767 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.443 local terms energy: -149.253882 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -39.718 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -577.540383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820905 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.005 local terms energy: -165.670150 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.390 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -538.056705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.056705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.547717 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.054 local terms energy: -146.050335 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -504.395728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.395728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835517 (E_RNA) where: Base-Base interactions energy: -371.593 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.640 local terms energy: -134.412381 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -514.812264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.416557 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -140.730 Base-Backbone interact. energy: -1.061 local terms energy: -130.201182 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -483.641157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.641157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.840361 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.247 local terms energy: -141.717369 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -504.725941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.725941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.293071 (E_RNA) where: Base-Base interactions energy: -381.466 where: short stacking energy: -141.658 Base-Backbone interact. energy: 1.269 local terms energy: -125.095319 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -37.455 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -480.133635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.133635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.464558 (E_RNA) where: Base-Base interactions energy: -350.079 where: short stacking energy: -124.125 Base-Backbone interact. energy: 0.367 local terms energy: -132.752427 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -34.775 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -348.586445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.586445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.399695 (E_RNA) where: Base-Base interactions energy: -266.302 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.472 local terms energy: -94.625437 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 12.813 (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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -598.964497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050741 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.003 local terms energy: -163.505272 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.754 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -583.158967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.158967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351918 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.001 local terms energy: -161.011931 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -548.719571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.719571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.150391 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -151.763 Base-Backbone interact. energy: 2.380 local terms energy: -143.800911 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -40.540 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -528.678960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.678960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516014 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.222 local terms energy: -144.657795 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -511.912369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467549 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -146.101 Base-Backbone interact. energy: -1.627 local terms energy: -136.874702 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -512.229646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.973310 (E_RNA) where: Base-Base interactions energy: -385.852 where: short stacking energy: -136.525 Base-Backbone interact. energy: 0.998 local terms energy: -128.119767 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -491.782329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580343 (E_RNA) where: Base-Base interactions energy: -366.583 where: short stacking energy: -126.324 Base-Backbone interact. energy: 0.377 local terms energy: -126.374637 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -502.682209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.682209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.598518 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -142.866 Base-Backbone interact. energy: 1.132 local terms energy: -118.121369 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -39.447 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -491.009780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.009780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422645 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -138.378 Base-Backbone interact. energy: -0.674 local terms energy: -131.457998 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -40.973 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -349.324078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.324078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.284114 (E_RNA) where: Base-Base interactions energy: -269.028 where: short stacking energy: -98.406 Base-Backbone interact. energy: -1.243 local terms energy: -93.012951 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 13.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -596.281989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758600 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.156 local terms energy: -167.520169 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -590.278894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807113 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.001 local terms energy: -162.854856 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.550 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -539.249271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.249271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483154 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.468 local terms energy: -144.218352 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -534.484841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.484841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212124 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -147.305 Base-Backbone interact. energy: 4.799 local terms energy: -138.297560 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -39.961 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -513.961700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.961700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281013 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.753 local terms energy: -137.482319 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -517.769437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.769437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.976935 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -145.609 Base-Backbone interact. energy: 2.516 local terms energy: -137.113197 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -517.927769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.927769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.913843 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -142.446 Base-Backbone interact. energy: 1.369 local terms energy: -130.741219 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -42.429 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -475.498743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.498743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.155740 (E_RNA) where: Base-Base interactions energy: -360.638 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.082 local terms energy: -116.435582 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -476.687465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.687465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.014794 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -124.828 Base-Backbone interact. energy: -1.075 local terms energy: -121.547798 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -357.085829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.085829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.995718 (E_RNA) where: Base-Base interactions energy: -270.723 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.091 local terms energy: -95.181347 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 8.910 (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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -596.087256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241298 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.001 local terms energy: -172.509197 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -579.818607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.490746 (E_RNA) where: Base-Base interactions energy: -419.749 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.584 local terms energy: -161.028828 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -540.794990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.794990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.515228 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -147.511 Base-Backbone interact. energy: 0.030 local terms energy: -143.501544 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -535.227491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.227491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.360168 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -141.065 Base-Backbone interact. energy: 1.040 local terms energy: -139.857911 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -39.598 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: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -520.260818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.867720 (E_RNA) where: Base-Base interactions energy: -382.946 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.278 local terms energy: -139.764550 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -530.159057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.159057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671696 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.373 local terms energy: -143.268087 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -497.423743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.423743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.288131 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.190 local terms energy: -129.394665 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -498.658388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634496 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -125.146 Base-Backbone interact. energy: 0.180 local terms energy: -125.349350 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -456.173666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.173666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.440191 (E_RNA) where: Base-Base interactions energy: -333.280 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.566 local terms energy: -123.593900 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -33.476 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -355.866442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.198000 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -96.202 Base-Backbone interact. energy: 1.025 local terms energy: -110.259537 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -598.165540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482846 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.001 local terms energy: -169.521852 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -52.595 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -592.401894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724575 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.002 local terms energy: -159.709104 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -549.299497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.299497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.591237 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -145.613 Base-Backbone interact. energy: 0.564 local terms energy: -145.456112 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -532.645626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.645626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.050632 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.437 local terms energy: -128.406575 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -542.337417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.337417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220514 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.489 local terms energy: -154.091448 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -510.622324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.622324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.288047 (E_RNA) where: Base-Base interactions energy: -369.160 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.358 local terms energy: -145.794105 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -497.784364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.784364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.830298 (E_RNA) where: Base-Base interactions energy: -369.133 where: short stacking energy: -134.935 Base-Backbone interact. energy: 1.064 local terms energy: -130.760645 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -34.239 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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -488.474412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823303 (E_RNA) where: Base-Base interactions energy: -368.723 where: short stacking energy: -130.585 Base-Backbone interact. energy: -0.154 local terms energy: -120.945763 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -442.449635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.449635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.163306 (E_RNA) where: Base-Base interactions energy: -326.275 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.595 local terms energy: -120.293022 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -301.540011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.540011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.535065 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.139 local terms energy: -107.373776 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 26.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -594.661541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879559 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -163.343833 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -591.147957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318777 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.000 local terms energy: -168.149540 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -548.463423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646541 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.279 local terms energy: -149.774421 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -525.217503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.046687 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.774 local terms energy: -133.432230 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -38.007 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -521.005259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.005259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098246 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -146.983 Base-Backbone interact. energy: 2.101 local terms energy: -138.774566 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -517.369113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.369113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.663173 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -140.044 Base-Backbone interact. energy: 0.314 local terms energy: -142.424432 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -40.821 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -506.429021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.429021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.596006 (E_RNA) where: Base-Base interactions energy: -376.733 where: short stacking energy: -139.624 Base-Backbone interact. energy: 1.497 local terms energy: -134.539661 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -497.740383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.740383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.298463 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.281 local terms energy: -128.233724 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -410.106594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.106594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.401841 (E_RNA) where: Base-Base interactions energy: -290.637 where: short stacking energy: -111.417 Base-Backbone interact. energy: -0.000 local terms energy: -131.764913 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 12.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -310.212930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.212930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767096 (E_RNA) where: Base-Base interactions energy: -216.072 where: short stacking energy: -81.712 Base-Backbone interact. energy: 0.751 local terms energy: -110.446230 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 15.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -593.431907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933576 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.122 local terms energy: -170.145992 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -597.106642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364249 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.161 local terms energy: -169.167300 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -52.573 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -547.015410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430455 (E_RNA) where: Base-Base interactions energy: -405.481 where: short stacking energy: -153.518 Base-Backbone interact. energy: 2.789 local terms energy: -144.738076 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -543.979880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.719770 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -145.509 Base-Backbone interact. energy: -1.463 local terms energy: -152.928042 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -531.181767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.181767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358888 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -142.041 Base-Backbone interact. energy: 0.311 local terms energy: -140.477135 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -522.702705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.702705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.549632 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.259 local terms energy: -129.841920 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -497.666038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.666038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.561488 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -129.726 Base-Backbone interact. energy: 4.338 local terms energy: -137.523614 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -498.364868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743660 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.587 local terms energy: -123.916344 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -436.097058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.097058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.381928 (E_RNA) where: Base-Base interactions energy: -315.246 where: short stacking energy: -113.655 Base-Backbone interact. energy: -0.222 local terms energy: -124.914117 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 4.285 (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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -308.143317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.143317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.004432 (E_RNA) where: Base-Base interactions energy: -222.447 where: short stacking energy: -84.884 Base-Backbone interact. energy: -1.468 local terms energy: -99.089833 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -592.261182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457246 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.007 local terms energy: -156.304532 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.196 (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: 233 Temperature: 0.950000 Total energy: -594.127556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509362 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.003 local terms energy: -167.616700 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -546.667675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105810 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -156.008 Base-Backbone interact. energy: 4.241 local terms energy: -138.637920 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -535.133919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.133919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.492534 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -142.086 Base-Backbone interact. energy: 1.924 local terms energy: -145.117331 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -522.710246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.710246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479372 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -131.511 Base-Backbone interact. energy: 1.959 local terms energy: -140.848950 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 3.769 (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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -526.337484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.337484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.750919 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -151.942 Base-Backbone interact. energy: 3.189 local terms energy: -136.499734 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -516.670183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.670183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485473 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -138.637 Base-Backbone interact. energy: 2.868 local terms energy: -140.931718 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -484.192200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.330155 (E_RNA) where: Base-Base interactions energy: -357.990 where: short stacking energy: -130.146 Base-Backbone interact. energy: 4.818 local terms energy: -134.157530 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -439.592519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.592519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.147279 (E_RNA) where: Base-Base interactions energy: -321.741 where: short stacking energy: -113.085 Base-Backbone interact. energy: -0.315 local terms energy: -122.091786 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -346.456605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.456605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.413093 (E_RNA) where: Base-Base interactions energy: -272.431 where: short stacking energy: -87.908 Base-Backbone interact. energy: 2.377 local terms energy: -82.359238 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -593.999035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343938 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.003 local terms energy: -165.509187 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -594.136174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458393 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.000 local terms energy: -170.664753 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -540.736789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.880510 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.125 local terms energy: -146.043594 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -543.899426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.180657 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -153.899 Base-Backbone interact. energy: 1.789 local terms energy: -146.118682 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -522.374665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.374665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.133428 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -145.599 Base-Backbone interact. energy: 0.461 local terms energy: -129.676173 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -499.255141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.255141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656757 (E_RNA) where: Base-Base interactions energy: -372.429 where: short stacking energy: -130.582 Base-Backbone interact. energy: 0.249 local terms energy: -128.476097 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -36.819 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -510.107740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.107740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832162 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -143.635 Base-Backbone interact. energy: 0.568 local terms energy: -127.097186 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -483.382882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.257958 (E_RNA) where: Base-Base interactions energy: -357.028 where: short stacking energy: -132.183 Base-Backbone interact. energy: 0.015 local terms energy: -129.244898 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 2.875 (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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -414.003787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.003787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.057635 (E_RNA) where: Base-Base interactions energy: -323.183 where: short stacking energy: -120.502 Base-Backbone interact. energy: 2.686 local terms energy: -103.560005 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -401.899085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.899085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.156571 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -98.813 Base-Backbone interact. energy: 1.945 local terms energy: -115.359126 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -590.954667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472981 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.008 local terms energy: -164.706693 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -590.547180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661082 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -163.707263 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -540.287001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.887806 (E_RNA) where: Base-Base interactions energy: -392.767 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.266 local terms energy: -147.854821 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -39.859 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -531.502451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.502451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.753191 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -146.154 Base-Backbone interact. energy: 0.032 local terms energy: -143.227808 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -41.646 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -514.775420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.775420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.462591 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -133.660 Base-Backbone interact. energy: 0.882 local terms energy: -146.071104 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -517.363399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.363399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960818 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.513 local terms energy: -145.700727 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -516.126331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642791 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -145.341 Base-Backbone interact. energy: 5.930 local terms energy: -131.176809 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -431.613122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.613122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.709693 (E_RNA) where: Base-Base interactions energy: -312.518 where: short stacking energy: -120.292 Base-Backbone interact. energy: 1.745 local terms energy: -127.936904 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -479.374600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.374600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.622429 (E_RNA) where: Base-Base interactions energy: -356.767 where: short stacking energy: -130.075 Base-Backbone interact. energy: 0.612 local terms energy: -124.468053 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -393.676898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.676898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.169399 (E_RNA) where: Base-Base interactions energy: -292.856 where: short stacking energy: -100.808 Base-Backbone interact. energy: -0.690 local terms energy: -108.623817 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 8.493 (S_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: 236 Temperature: 0.900000 Total energy: -588.488856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.488856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606082 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.001 local terms energy: -160.810652 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -592.040298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271633 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.239 local terms energy: -166.802568 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -543.568365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.896604 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -145.898 Base-Backbone interact. energy: 0.702 local terms energy: -143.925830 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -37.840 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -523.793604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.793604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.173789 (E_RNA) where: Base-Base interactions energy: -376.582 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.406 local terms energy: -148.186053 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -40.681 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -524.650113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.526478 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -141.012 Base-Backbone interact. energy: 0.518 local terms energy: -141.945315 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -510.245490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.358213 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -137.830 Base-Backbone interact. energy: -1.237 local terms energy: -134.537367 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -517.945660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.945660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.602723 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -140.745 Base-Backbone interact. energy: 1.910 local terms energy: -134.509955 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -429.167844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.167844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.827851 (E_RNA) where: Base-Base interactions energy: -326.852 where: short stacking energy: -115.618 Base-Backbone interact. energy: 1.360 local terms energy: -108.335439 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -473.877891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.877891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.517256 (E_RNA) where: Base-Base interactions energy: -339.132 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.177 local terms energy: -137.207875 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -426.620189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.620189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.890193 (E_RNA) where: Base-Base interactions energy: -312.955 where: short stacking energy: -104.591 Base-Backbone interact. energy: 1.975 local terms energy: -118.910229 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -31.392 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -595.084181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.407787 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.007 local terms energy: -169.290868 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -590.963037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496873 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.013 local terms energy: -164.479934 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -51.365 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -532.742624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.742624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.823511 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -142.819 Base-Backbone interact. energy: 1.271 local terms energy: -144.371431 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 1.081 (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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -526.918470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.918470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740637 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -139.036 Base-Backbone interact. energy: -1.936 local terms energy: -148.039402 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -533.604945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.888653 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -147.349 Base-Backbone interact. energy: 1.038 local terms energy: -145.560241 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -41.813 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -515.800308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.800308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.161404 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -140.674 Base-Backbone interact. energy: 0.201 local terms energy: -138.535442 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -514.707330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.707330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463728 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -144.703 Base-Backbone interact. energy: 3.087 local terms energy: -129.387298 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -40.538 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -494.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.640902 (E_RNA) where: Base-Base interactions energy: -359.130 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.446 local terms energy: -138.137187 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -453.456163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.456163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.179421 (E_RNA) where: Base-Base interactions energy: -336.622 where: short stacking energy: -131.524 Base-Backbone interact. energy: 0.683 local terms energy: -126.241329 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -416.287088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.287088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.184325 (E_RNA) where: Base-Base interactions energy: -314.605 where: short stacking energy: -111.102 Base-Backbone interact. energy: 0.048 local terms energy: -107.626976 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -597.475989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.887619 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.000 local terms energy: -171.050318 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -580.875191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058050 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -163.778 Base-Backbone interact. energy: 1.325 local terms energy: -157.598305 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -531.795103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.795103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.099207 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -145.777 Base-Backbone interact. energy: 7.182 local terms energy: -151.737863 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -528.080584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.080584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.880421 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -147.358 Base-Backbone interact. energy: 0.397 local terms energy: -138.517497 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -507.468640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.468640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.010024 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.177 local terms energy: -135.791523 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -522.570799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.570799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439238 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.052 local terms energy: -139.533685 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -42.574 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -525.473230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.473230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.805405 (E_RNA) where: Base-Base interactions energy: -388.085 where: short stacking energy: -142.230 Base-Backbone interact. energy: 1.345 local terms energy: -139.066141 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -493.294205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.294205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019429 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.317 local terms energy: -128.334764 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -35.928 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: 238 Temperature: 1.300000 Total energy: -438.545991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.545991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889714 (E_RNA) where: Base-Base interactions energy: -321.807 where: short stacking energy: -117.660 Base-Backbone interact. energy: 1.729 local terms energy: -127.812092 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.729 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -421.120897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.120897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.236929 (E_RNA) where: Base-Base interactions energy: -321.400 where: short stacking energy: -118.622 Base-Backbone interact. energy: 2.054 local terms energy: -107.891776 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -594.999410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200243 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.002 local terms energy: -159.747752 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.900 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -579.978042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146373 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.042 local terms energy: -156.278103 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -538.781507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502364 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.250 local terms energy: -153.678421 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -529.384770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.384770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.307933 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -149.286 Base-Backbone interact. energy: 0.555 local terms energy: -144.267680 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -39.857 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -512.418813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.418813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.147062 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -152.401 Base-Backbone interact. energy: 0.059 local terms energy: -121.632386 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -37.460 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -506.861076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.861076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.540153 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -141.661 Base-Backbone interact. energy: 1.736 local terms energy: -134.419830 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.679 (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: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -519.492812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.492812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.131365 (E_RNA) where: Base-Base interactions energy: -379.937 where: short stacking energy: -139.613 Base-Backbone interact. energy: 0.109 local terms energy: -140.302723 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -39.113 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -483.721123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.721123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.067175 (E_RNA) where: Base-Base interactions energy: -360.401 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.005 local terms energy: -128.520842 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -454.330675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.330675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.825997 (E_RNA) where: Base-Base interactions energy: -330.364 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.694 local terms energy: -128.767690 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -37.392 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: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -397.225988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.225988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.040817 (E_RNA) where: Base-Base interactions energy: -291.602 where: short stacking energy: -106.992 Base-Backbone interact. energy: -0.347 local terms energy: -114.091396 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -584.076437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166786 (E_RNA) where: Base-Base interactions energy: -428.578 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.038 local terms energy: -156.815893 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -589.135176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412820 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.002 local terms energy: -171.213186 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -532.251413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.251413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.313566 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.492 local terms energy: -141.360023 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -39.670 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: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -523.950703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.950703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179804 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -144.904 Base-Backbone interact. energy: 0.535 local terms energy: -138.799691 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.715 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: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -520.172625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.172625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.819451 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -144.888 Base-Backbone interact. energy: 1.264 local terms energy: -142.589310 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -41.285 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -515.482889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.482889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.571656 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.979 local terms energy: -127.196859 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -39.766 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -505.179048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.179048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271188 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -146.699 Base-Backbone interact. energy: 2.278 local terms energy: -135.667422 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -495.015525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.015525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300773 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.475 local terms energy: -134.091899 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 3.285 (S_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: 240 Temperature: 1.300000 Total energy: -411.968315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.968315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.240766 (E_RNA) where: Base-Base interactions energy: -296.662 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.073 local terms energy: -120.506521 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -439.402625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.402625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.020258 (E_RNA) where: Base-Base interactions energy: -324.205 where: short stacking energy: -126.315 Base-Backbone interact. energy: 1.993 local terms energy: -120.808139 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -588.895776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997571 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.006 local terms energy: -165.156235 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -585.604769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721132 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.014 local terms energy: -162.025657 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -539.263224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.263224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.572909 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.199 local terms energy: -149.571049 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -540.680770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.680770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.295066 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -152.106 Base-Backbone interact. energy: 0.133 local terms energy: -138.211351 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -523.200151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.200151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.484929 (E_RNA) where: Base-Base interactions energy: -376.207 where: short stacking energy: -138.489 Base-Backbone interact. energy: 0.142 local terms energy: -147.420007 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -509.541846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.541846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790071 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.675 local terms energy: -128.004139 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -495.238318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.062655 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -132.811 Base-Backbone interact. energy: 1.078 local terms energy: -132.983132 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -38.876 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -474.874186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.874186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.422022 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -129.897 Base-Backbone interact. energy: 2.105 local terms energy: -129.816688 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -37.391 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -423.284163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.284163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.144255 (E_RNA) where: Base-Base interactions energy: -315.111 where: short stacking energy: -124.441 Base-Backbone interact. energy: 3.611 local terms energy: -126.644597 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 14.860 (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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -436.527411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.527411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.247809 (E_RNA) where: Base-Base interactions energy: -320.203 where: short stacking energy: -113.926 Base-Backbone interact. energy: -0.174 local terms energy: -126.870765 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -591.309726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685185 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.239 local terms energy: -166.127568 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -581.707661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.707661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053192 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.295 local terms energy: -160.422569 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -547.421486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.421486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611034 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.280 local terms energy: -149.345439 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -532.901732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.901732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.421577 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -144.924 Base-Backbone interact. energy: 4.800 local terms energy: -151.563100 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -526.335658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.335658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726390 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -147.042 Base-Backbone interact. energy: 3.951 local terms energy: -145.416641 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -514.725719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.725719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512313 (E_RNA) where: Base-Base interactions energy: -381.707 where: short stacking energy: -139.980 Base-Backbone interact. energy: 1.354 local terms energy: -135.159285 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -37.737 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -491.211206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.133511 (E_RNA) where: Base-Base interactions energy: -357.421 where: short stacking energy: -134.287 Base-Backbone interact. energy: 0.576 local terms energy: -138.288384 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -482.428368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.428368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403737 (E_RNA) where: Base-Base interactions energy: -358.913 where: short stacking energy: -130.148 Base-Backbone interact. energy: 1.050 local terms energy: -125.546927 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -452.979831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.979831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.463958 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.693 local terms energy: -124.911059 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -383.481010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.067414 (E_RNA) where: Base-Base interactions energy: -275.134 where: short stacking energy: -97.522 Base-Backbone interact. energy: -0.307 local terms energy: -121.626720 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 13.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -595.892805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.423834 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.156 local terms energy: -167.551606 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -579.164006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.289276 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.001 local terms energy: -162.368991 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -549.714043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.714043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.026687 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -152.292 Base-Backbone interact. energy: 0.346 local terms energy: -144.787006 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -44.600 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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -528.635764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.050136 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -148.840 Base-Backbone interact. energy: 0.988 local terms energy: -141.883482 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -40.784 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -533.537850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.537850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780619 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -142.351 Base-Backbone interact. energy: 1.945 local terms energy: -146.306281 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -514.192894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.192894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.541467 (E_RNA) where: Base-Base interactions energy: -370.229 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.594 local terms energy: -146.718815 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -501.751243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.751243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.509105 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -131.800 Base-Backbone interact. energy: -0.302 local terms energy: -141.588640 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -40.694 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -464.156790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.156790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.433581 (E_RNA) where: Base-Base interactions energy: -332.238 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.860 local terms energy: -133.335964 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -488.149769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.149769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.223952 (E_RNA) where: Base-Base interactions energy: -372.379 where: short stacking energy: -132.660 Base-Backbone interact. energy: 2.608 local terms energy: -122.452226 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -404.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.496768 (E_RNA) where: Base-Base interactions energy: -309.085 where: short stacking energy: -111.422 Base-Backbone interact. energy: 0.888 local terms energy: -101.299430 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -589.050349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309132 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.001 local terms energy: -166.930709 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -589.016382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.016382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.205683 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.001 local terms energy: -157.465367 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -541.262062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.262062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.780882 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.691 local terms energy: -148.690723 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -530.094651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.094651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989978 (E_RNA) where: Base-Base interactions energy: -388.660 where: short stacking energy: -144.102 Base-Backbone interact. energy: 1.071 local terms energy: -143.400905 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -41.434 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -542.770315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.770315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.164569 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.055 local terms energy: -150.138417 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.316 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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -504.571471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.571471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.710552 (E_RNA) where: Base-Base interactions energy: -375.358 where: short stacking energy: -139.228 Base-Backbone interact. energy: 0.682 local terms energy: -133.034444 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 3.139 (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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -502.155140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.155140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.071321 (E_RNA) where: Base-Base interactions energy: -379.898 where: short stacking energy: -147.398 Base-Backbone interact. energy: -0.150 local terms energy: -127.023187 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -457.414996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.414996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.396045 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -128.450 Base-Backbone interact. energy: 4.723 local terms energy: -123.905152 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -488.281458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.598663 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.630 local terms energy: -119.775004 where: bonds (distance) C4'-P energy: -8.764 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -407.094908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.094908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.607877 (E_RNA) where: Base-Base interactions energy: -306.781 where: short stacking energy: -121.586 Base-Backbone interact. energy: 1.273 local terms energy: -106.100437 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -593.115821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326697 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -163.117423 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -544.846229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.117741 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -141.013 Base-Backbone interact. energy: 0.114 local terms energy: -146.103775 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -41.048 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -572.385761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590904 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.915799 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -551.167215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319880 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -153.852 Base-Backbone interact. energy: 1.580 local terms energy: -145.323506 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -530.049716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.049716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.087485 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -147.774 Base-Backbone interact. energy: 1.065 local terms energy: -134.784847 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -41.822 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -506.325387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.325387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.495959 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.840 local terms energy: -137.034732 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -38.250 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -497.251028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.251028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.724428 (E_RNA) where: Base-Base interactions energy: -360.289 where: short stacking energy: -132.402 Base-Backbone interact. energy: 0.842 local terms energy: -140.277705 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -471.233361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.233361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.109302 (E_RNA) where: Base-Base interactions energy: -349.186 where: short stacking energy: -118.523 Base-Backbone interact. energy: 1.942 local terms energy: -129.507126 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -444.606044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.606044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.590577 (E_RNA) where: Base-Base interactions energy: -341.220 where: short stacking energy: -125.726 Base-Backbone interact. energy: 2.767 local terms energy: -110.137125 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -34.176 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: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -384.473663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.473663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.705646 (E_RNA) where: Base-Base interactions energy: -282.213 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.391 local terms energy: -109.102027 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 7.232 (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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -591.022673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121534 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.002 local terms energy: -153.245073 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -550.099381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699576 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -147.673 Base-Backbone interact. energy: 1.030 local terms energy: -151.248862 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -42.532 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: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -577.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557813 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.001 local terms energy: -153.132047 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -51.722 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: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -546.402657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051012 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -145.059 Base-Backbone interact. energy: 1.892 local terms energy: -152.077738 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -534.701219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.446060 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -138.404 Base-Backbone interact. energy: 5.015 local terms energy: -149.190484 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -510.025464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.025464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.050140 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.755 local terms energy: -139.675146 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 1.025 (S_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: 246 Temperature: 1.200000 Total energy: -490.231343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.231343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.975009 (E_RNA) where: Base-Base interactions energy: -367.598 where: short stacking energy: -136.109 Base-Backbone interact. energy: 6.853 local terms energy: -130.229459 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.522 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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -491.790187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.790187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.487623 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.387 local terms energy: -121.688347 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -419.069005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.069005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.537620 (E_RNA) where: Base-Base interactions energy: -311.432 where: short stacking energy: -109.634 Base-Backbone interact. energy: 5.478 local terms energy: -120.583576 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -425.340152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.340152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.127212 (E_RNA) where: Base-Base interactions energy: -325.016 where: short stacking energy: -122.003 Base-Backbone interact. energy: 0.251 local terms energy: -109.362553 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 8.787 (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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -592.326868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513078 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.002 local terms energy: -171.732271 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -589.286297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469912 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.002 local terms energy: -161.043875 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -546.584557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.059150 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -144.930 Base-Backbone interact. energy: 0.556 local terms energy: -152.652962 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -550.117085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.117085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.563480 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.206 local terms energy: -152.774159 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -529.856970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.856970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.554436 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -148.981 Base-Backbone interact. energy: 1.032 local terms energy: -141.078260 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -517.596004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.596004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.992894 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -141.534 Base-Backbone interact. energy: 4.455 local terms energy: -137.404240 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.534 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -500.866841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937628 (E_RNA) where: Base-Base interactions energy: -362.139 where: short stacking energy: -136.413 Base-Backbone interact. energy: -0.054 local terms energy: -140.744659 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.822 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -477.482216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.482216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.069593 (E_RNA) where: Base-Base interactions energy: -349.752 where: short stacking energy: -126.693 Base-Backbone interact. energy: 1.456 local terms energy: -132.773895 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -36.643 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: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -395.334183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.334183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.154073 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -108.026 Base-Backbone interact. energy: 9.607 local terms energy: -114.589942 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 7.820 (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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -427.910400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.036297 (E_RNA) where: Base-Base interactions energy: -322.175 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.286 local terms energy: -113.515051 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -596.010323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.010323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499471 (E_RNA) where: Base-Base interactions energy: -431.881 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.002 local terms energy: -164.616319 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -580.800295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883740 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.003 local terms energy: -148.778566 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.019 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -551.828912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.828912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003450 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -150.379 Base-Backbone interact. energy: 1.548 local terms energy: -154.155060 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -541.684600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.684600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004470 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.023 local terms energy: -149.176661 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -536.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055984 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -148.945 Base-Backbone interact. energy: 2.903 local terms energy: -145.644185 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -520.790237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.790237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.329159 (E_RNA) where: Base-Base interactions energy: -388.490 where: short stacking energy: -139.515 Base-Backbone interact. energy: 0.867 local terms energy: -133.706223 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -500.798483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.798483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.977987 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -129.895 Base-Backbone interact. energy: -0.706 local terms energy: -135.757871 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -497.116946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.116946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568067 (E_RNA) where: Base-Base interactions energy: -362.642 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.291 local terms energy: -135.634848 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -37.774 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -453.950947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.950947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.574551 (E_RNA) where: Base-Base interactions energy: -344.880 where: short stacking energy: -120.027 Base-Backbone interact. energy: 0.294 local terms energy: -117.989363 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -393.225988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.616044 (E_RNA) where: Base-Base interactions energy: -293.200 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.152 local terms energy: -108.264009 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -594.614558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491802 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.002 local terms energy: -166.745882 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -590.328265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.328265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695233 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.000 local terms energy: -159.034297 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -550.993303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549043 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.721 local terms energy: -148.483465 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -544.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.761186 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.040 local terms energy: -151.610719 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -527.298796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.298796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.091912 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.540 local terms energy: -132.407285 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -39.567 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -522.726303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.726303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.968818 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -141.170 Base-Backbone interact. energy: 0.399 local terms energy: -132.238681 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -509.982665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.172140 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.453 local terms energy: -132.747244 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -488.661661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612304 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -136.665 Base-Backbone interact. energy: 2.520 local terms energy: -127.943036 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -458.769244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.769244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.934513 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -134.610 Base-Backbone interact. energy: 4.202 local terms energy: -121.575513 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -33.958 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: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -389.676793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.121824 (E_RNA) where: Base-Base interactions energy: -286.495 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.591 local terms energy: -107.035690 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -583.480666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.480666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585726 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.002 local terms energy: -156.763991 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -592.214371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479735 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.395 local terms energy: -165.023454 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -556.198139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132819 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.286 local terms energy: -150.309716 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -542.808279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.808279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095032 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -148.164 Base-Backbone interact. energy: 4.025 local terms energy: -147.953742 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -42.851 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -536.450738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.450738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708982 (E_RNA) where: Base-Base interactions energy: -384.722 where: short stacking energy: -140.332 Base-Backbone interact. energy: 1.748 local terms energy: -154.570730 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -509.261263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.261263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.964707 (E_RNA) where: Base-Base interactions energy: -374.822 where: short stacking energy: -135.366 Base-Backbone interact. energy: -0.234 local terms energy: -134.908883 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -517.736045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.736045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.250554 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -135.104 Base-Backbone interact. energy: 0.125 local terms energy: -130.687039 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -39.141 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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -486.801356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.801356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.089397 (E_RNA) where: Base-Base interactions energy: -352.628 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.415 local terms energy: -137.876914 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 3.288 (S_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: -449.083217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.083217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.881715 (E_RNA) where: Base-Base interactions energy: -337.234 where: short stacking energy: -124.786 Base-Backbone interact. energy: 1.055 local terms energy: -116.303284 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -391.772123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.772123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.256959 (E_RNA) where: Base-Base interactions energy: -290.518 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.046 local terms energy: -108.692528 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -594.320189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420459 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.001 local terms energy: -165.485320 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -586.190398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707706 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.046 local terms energy: -167.032709 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.140 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: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -554.216495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.495587 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.055 local terms energy: -157.518869 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -534.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614546 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -146.664 Base-Backbone interact. energy: 3.280 local terms energy: -144.755751 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -541.058671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.058671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.505761 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.334 local terms energy: -155.972094 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -508.920793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.920793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.652099 (E_RNA) where: Base-Base interactions energy: -365.295 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.510 local terms energy: -144.846883 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -41.155 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -505.030602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.030602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.292272 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -137.839 Base-Backbone interact. energy: 3.284 local terms energy: -146.011690 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 3.262 (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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -474.846330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.846330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684212 (E_RNA) where: Base-Base interactions energy: -353.041 where: short stacking energy: -121.692 Base-Backbone interact. energy: -0.280 local terms energy: -125.363647 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -445.904729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.904729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.261664 (E_RNA) where: Base-Base interactions energy: -317.198 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.083 local terms energy: -131.980461 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 3.357 (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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -368.158168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.158168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.034860 (E_RNA) where: Base-Base interactions energy: -276.205 where: short stacking energy: -100.939 Base-Backbone interact. energy: 2.160 local terms energy: -103.989734 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -22.005 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -597.935250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091766 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.001 local terms energy: -163.457833 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -575.447545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942869 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.295 local terms energy: -156.713871 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -545.301184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.301184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.392662 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -148.802 Base-Backbone interact. energy: 3.441 local terms energy: -145.215302 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -549.453907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.453907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245172 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -155.465 Base-Backbone interact. energy: 2.746 local terms energy: -154.439331 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -38.750 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: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -536.064419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.064419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.400118 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -149.821 Base-Backbone interact. energy: 3.312 local terms energy: -138.503023 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -498.934261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515054 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.258 local terms energy: -137.194885 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -497.160798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.160798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698121 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.983 local terms energy: -125.980455 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -484.145596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.467870 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -128.406 Base-Backbone interact. energy: 0.985 local terms energy: -127.247257 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -380.493025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.493025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.433721 (E_RNA) where: Base-Base interactions energy: -275.564 where: short stacking energy: -82.951 Base-Backbone interact. energy: 0.686 local terms energy: -116.555467 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 10.941 (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: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -436.579416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.579416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.969310 (E_RNA) where: Base-Base interactions energy: -319.953 where: short stacking energy: -117.465 Base-Backbone interact. energy: 0.679 local terms energy: -119.885472 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -595.806653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382950 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.003 local terms energy: -163.122363 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -52.010 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -585.002491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245139 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.290 local terms energy: -160.374387 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -50.685 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -537.311840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.311840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.035022 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.312 local terms energy: -136.845107 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -40.909 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -542.779105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321169 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.027 local terms energy: -154.066355 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -43.477 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -525.340238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.340238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561394 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -144.539 Base-Backbone interact. energy: 0.569 local terms energy: -135.923616 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -520.052714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.052714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.615599 (E_RNA) where: Base-Base interactions energy: -380.160 where: short stacking energy: -144.965 Base-Backbone interact. energy: -1.182 local terms energy: -139.273463 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -509.086981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.086981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.732787 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -138.631 Base-Backbone interact. energy: 0.204 local terms energy: -135.472241 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -38.268 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -490.036199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.036199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.081172 (E_RNA) where: Base-Base interactions energy: -358.173 where: short stacking energy: -129.579 Base-Backbone interact. energy: -0.367 local terms energy: -132.541347 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -356.973901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.973901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494823 (E_RNA) where: Base-Base interactions energy: -268.130 where: short stacking energy: -83.588 Base-Backbone interact. energy: 0.677 local terms energy: -103.041153 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 13.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -426.560924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.560924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.103508 (E_RNA) where: Base-Base interactions energy: -311.283 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.122 local terms energy: -125.797721 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -593.178549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472220 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.005 local terms energy: -163.240403 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.887 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -591.576042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.576042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213031 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.002 local terms energy: -170.550103 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.562 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -558.936371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.936371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.390198 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.080 local terms energy: -143.466221 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -41.417 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -553.947448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303874 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.305 local terms energy: -151.621785 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -526.801636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.254564 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.348 local terms energy: -142.735451 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -509.504709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.504709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.997300 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -137.239 Base-Backbone interact. energy: 0.319 local terms energy: -125.533019 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -511.267422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.639284 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.230 local terms energy: -138.063950 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -37.612 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -487.662481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.662481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948586 (E_RNA) where: Base-Base interactions energy: -361.275 where: short stacking energy: -131.422 Base-Backbone interact. energy: -0.441 local terms energy: -129.232768 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -357.865510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.865510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.545607 (E_RNA) where: Base-Base interactions energy: -272.315 where: short stacking energy: -91.739 Base-Backbone interact. energy: 2.850 local terms energy: -97.080067 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 8.680 (S_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: 254 Temperature: 1.350000 Total energy: -424.283297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.283297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.182705 (E_RNA) where: Base-Base interactions energy: -313.228 where: short stacking energy: -109.031 Base-Backbone interact. energy: 0.024 local terms energy: -115.978688 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -592.306442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471685 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.000 local terms energy: -166.227626 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -588.885170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.281789 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.010 local terms energy: -171.932287 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.265 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -554.662510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.662510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842752 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.302 local terms energy: -151.228829 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -553.120504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491719 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.039 local terms energy: -150.040426 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -513.949743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.949743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491129 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -136.591 Base-Backbone interact. energy: -1.207 local terms energy: -136.513164 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -518.595581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.595581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.034988 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.900 local terms energy: -140.332188 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -495.771864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.771864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.923352 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.171 local terms energy: -117.679510 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -508.111004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.111004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199724 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -138.346 Base-Backbone interact. energy: 1.397 local terms energy: -139.547142 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -360.346546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.346546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.023683 (E_RNA) where: Base-Base interactions energy: -256.769 where: short stacking energy: -102.113 Base-Backbone interact. energy: -1.426 local terms energy: -115.829326 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 13.677 (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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -434.767484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.767484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.153058 (E_RNA) where: Base-Base interactions energy: -320.153 where: short stacking energy: -114.011 Base-Backbone interact. energy: 1.999 local terms energy: -120.998491 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -594.708191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.015089 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.434 local terms energy: -168.819206 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -580.628375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795600 (E_RNA) where: Base-Base interactions energy: -415.375 where: short stacking energy: -160.630 Base-Backbone interact. energy: 0.897 local terms energy: -166.317324 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -545.551965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.551965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.007757 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -148.761 Base-Backbone interact. energy: 0.908 local terms energy: -148.758733 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -546.794707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.794707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.426928 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.065 local terms energy: -138.650346 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -527.814059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.751206 (E_RNA) where: Base-Base interactions energy: -386.003 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.954 local terms energy: -141.794391 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -39.212 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -512.116826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.116826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.623032 (E_RNA) where: Base-Base interactions energy: -379.154 where: short stacking energy: -145.421 Base-Backbone interact. energy: 6.441 local terms energy: -139.910257 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -512.698176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.698176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.357915 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.203 local terms energy: -130.593497 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -39.100 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: 256 Temperature: 1.250000 Total energy: -475.857387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.857387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.954385 (E_RNA) where: Base-Base interactions energy: -355.026 where: short stacking energy: -126.340 Base-Backbone interact. energy: 2.422 local terms energy: -127.350379 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -35.142 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -422.242965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.242965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.469755 (E_RNA) where: Base-Base interactions energy: -303.675 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.457 local terms energy: -124.337556 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -352.741612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.741612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.175345 (E_RNA) where: Base-Base interactions energy: -262.122 where: short stacking energy: -88.315 Base-Backbone interact. energy: -0.199 local terms energy: -110.872733 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 20.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -585.893554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139519 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.001 local terms energy: -163.043155 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.562 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: 257 Temperature: 0.950000 Total energy: -588.758155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859136 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -156.524655 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -545.651134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.651134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017742 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.005 local terms energy: -156.190896 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -545.227368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.819102 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -151.626 Base-Backbone interact. energy: 0.869 local terms energy: -135.798689 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -41.074 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -512.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.001214 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.074 local terms energy: -136.891058 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -37.019 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -507.113848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.113848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.779505 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.015 local terms energy: -138.930578 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -493.028526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.028526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580592 (E_RNA) where: Base-Base interactions energy: -364.223 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.812 local terms energy: -128.546153 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -481.299242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.299242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.497534 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -130.306 Base-Backbone interact. energy: 5.272 local terms energy: -124.106474 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -433.011626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.011626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.982107 (E_RNA) where: Base-Base interactions energy: -325.034 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.288 local terms energy: -118.660210 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -31.446 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: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -343.508562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.508562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.062978 (E_RNA) where: Base-Base interactions energy: -252.114 where: short stacking energy: -89.723 Base-Backbone interact. energy: 2.146 local terms energy: -110.792401 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 15.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -585.523368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593499 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.018 local terms energy: -164.147742 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -589.787042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.171551 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.000 local terms energy: -159.263525 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -547.998902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.998902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.245414 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.024 local terms energy: -157.473585 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -546.073621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.543753 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -151.708 Base-Backbone interact. energy: 0.232 local terms energy: -148.507366 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -513.897525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.897525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.143119 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -141.623 Base-Backbone interact. energy: 1.230 local terms energy: -140.311802 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -40.072 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -503.614405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.614405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515687 (E_RNA) where: Base-Base interactions energy: -379.323 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.062 local terms energy: -127.131397 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -38.141 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -487.676446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.131952 (E_RNA) where: Base-Base interactions energy: -363.374 where: short stacking energy: -127.904 Base-Backbone interact. energy: 1.929 local terms energy: -134.686613 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -493.554265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.554265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.996540 (E_RNA) where: Base-Base interactions energy: -360.873 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.996 local terms energy: -134.126918 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -455.886384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.886384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.673216 (E_RNA) where: Base-Base interactions energy: -336.941 where: short stacking energy: -123.534 Base-Backbone interact. energy: 1.218 local terms energy: -126.950018 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -370.711152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.711152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510845 (E_RNA) where: Base-Base interactions energy: -275.485 where: short stacking energy: -107.558 Base-Backbone interact. energy: -0.018 local terms energy: -111.883477 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 15.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -592.588576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836547 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.589 local terms energy: -165.065008 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -551.308225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.308225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891865 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -148.065 Base-Backbone interact. energy: 0.645 local terms energy: -155.760172 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -573.706175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225947 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.000 local terms energy: -163.285159 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -547.219065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730569 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -146.603 Base-Backbone interact. energy: 0.414 local terms energy: -146.800597 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -520.343811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.969718 (E_RNA) where: Base-Base interactions energy: -377.984 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.297 local terms energy: -143.688567 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -38.643 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -511.952074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.952074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149005 (E_RNA) where: Base-Base interactions energy: -375.910 where: short stacking energy: -138.582 Base-Backbone interact. energy: 1.699 local terms energy: -140.938145 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -516.846917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.782820 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.199 local terms energy: -129.075484 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.428 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -479.213325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.213325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.693570 (E_RNA) where: Base-Base interactions energy: -350.393 where: short stacking energy: -131.908 Base-Backbone interact. energy: -0.001 local terms energy: -136.299241 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -449.851142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.851142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.388485 (E_RNA) where: Base-Base interactions energy: -322.373 where: short stacking energy: -116.647 Base-Backbone interact. energy: 0.741 local terms energy: -132.756884 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -368.206107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.206107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.576834 (E_RNA) where: Base-Base interactions energy: -274.332 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.878 local terms energy: -106.366269 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 13.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -595.181970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720706 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.016 local terms energy: -165.016365 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -549.898931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242527 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.095 local terms energy: -149.610810 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -573.154488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.291976 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.003 local terms energy: -150.708752 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -545.325105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.325105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065800 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -151.064 Base-Backbone interact. energy: 2.073 local terms energy: -150.262418 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -41.445 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -516.987493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.987493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.729307 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.397 local terms energy: -142.416656 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -503.378974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.378974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.111145 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -134.821 Base-Backbone interact. energy: 0.116 local terms energy: -139.193309 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -39.605 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: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -506.262010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.262010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817853 (E_RNA) where: Base-Base interactions energy: -375.116 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.850 local terms energy: -132.552367 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -472.351068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.351068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.006543 (E_RNA) where: Base-Base interactions energy: -352.043 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.395 local terms energy: -124.568906 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -35.372 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -446.049470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.049470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115960 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -118.180 Base-Backbone interact. energy: -1.049 local terms energy: -112.004599 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -369.321928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399007 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.284 local terms energy: -108.140153 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 10.077 (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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -594.985649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.985649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380626 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.001 local terms energy: -167.301796 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -578.735488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.735488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892956 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.011 local terms energy: -156.672853 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -544.930383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206479 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.044 local terms energy: -144.527608 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -545.926928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465172 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -148.492 Base-Backbone interact. energy: 1.063 local terms energy: -142.040584 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -537.484219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135996 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -147.198 Base-Backbone interact. energy: 2.412 local terms energy: -145.556956 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -510.684877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.684877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455854 (E_RNA) where: Base-Base interactions energy: -366.561 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.434 local terms energy: -145.460867 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -39.139 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -506.414518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748751 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -135.562 Base-Backbone interact. energy: 1.617 local terms energy: -132.074048 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -492.074413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.074413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.067133 (E_RNA) where: Base-Base interactions energy: -370.453 where: short stacking energy: -133.089 Base-Backbone interact. energy: 1.122 local terms energy: -123.736256 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -33.639 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -441.983033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.983033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.424119 (E_RNA) where: Base-Base interactions energy: -317.103 where: short stacking energy: -119.202 Base-Backbone interact. energy: -1.396 local terms energy: -125.925758 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -31.885 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -349.520027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.520027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.076003 (E_RNA) where: Base-Base interactions energy: -256.231 where: short stacking energy: -100.836 Base-Backbone interact. energy: -1.300 local terms energy: -102.545252 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -589.874628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179746 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.005 local terms energy: -164.189189 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -577.757783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.026678 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.156 local terms energy: -149.407684 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -556.270455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914952 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.012 local terms energy: -158.064787 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -533.831619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.831619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.426029 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.003 local terms energy: -146.134887 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -41.341 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -526.578548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.578548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.962660 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.427 local terms energy: -141.090788 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.400 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: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -504.915195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.915195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586503 (E_RNA) where: Base-Base interactions energy: -368.682 where: short stacking energy: -128.662 Base-Backbone interact. energy: 0.192 local terms energy: -137.096332 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -481.453447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.453447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645872 (E_RNA) where: Base-Base interactions energy: -357.509 where: short stacking energy: -128.452 Base-Backbone interact. energy: -0.497 local terms energy: -125.639212 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -33.001 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -504.595412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.595412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102888 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.152 local terms energy: -142.233744 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -439.252584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.252584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.863619 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -123.251 Base-Backbone interact. energy: 0.041 local terms energy: -117.099684 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -352.242629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.242629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524406 (E_RNA) where: Base-Base interactions energy: -245.376 where: short stacking energy: -92.910 Base-Backbone interact. energy: -2.049 local terms energy: -114.099944 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -596.552858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852755 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.001 local terms energy: -163.735917 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -556.371187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621791 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.630 local terms energy: -142.499543 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -41.900 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -577.477605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720519 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.005 local terms energy: -161.146098 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -536.287736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034469 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -140.126 Base-Backbone interact. energy: 1.562 local terms energy: -149.353469 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -528.986653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.610135 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.008 local terms energy: -137.763757 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -527.776989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.776989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.908348 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -138.503 Base-Backbone interact. energy: 1.296 local terms energy: -153.797401 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -481.625133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.625133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.840008 (E_RNA) where: Base-Base interactions energy: -359.855 where: short stacking energy: -131.704 Base-Backbone interact. energy: 5.174 local terms energy: -128.159558 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -34.123 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -503.907238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.907238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.490531 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -138.444 Base-Backbone interact. energy: 1.151 local terms energy: -141.855843 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.424 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -434.284978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.284978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.918555 (E_RNA) where: Base-Base interactions energy: -314.088 where: short stacking energy: -118.450 Base-Backbone interact. energy: 0.477 local terms energy: -123.307786 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -364.459090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.459090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.869036 (E_RNA) where: Base-Base interactions energy: -266.826 where: short stacking energy: -94.517 Base-Backbone interact. energy: 0.153 local terms energy: -115.196514 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 17.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -595.467018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799415 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.002 local terms energy: -161.876157 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -557.981691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.981691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121987 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -149.317 Base-Backbone interact. energy: 0.962 local terms energy: -150.657561 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -578.040312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.537965 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.002 local terms energy: -159.367289 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -530.317004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420991 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.780 local terms energy: -141.947830 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -525.466202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.466202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.069868 (E_RNA) where: Base-Base interactions energy: -379.819 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.006 local terms energy: -146.245289 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -38.735 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -503.550215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.056701 (E_RNA) where: Base-Base interactions energy: -369.369 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.321 local terms energy: -140.644117 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -503.679801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.679801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.253500 (E_RNA) where: Base-Base interactions energy: -368.468 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.135 local terms energy: -136.650087 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -478.274151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.274151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.521113 (E_RNA) where: Base-Base interactions energy: -358.818 where: short stacking energy: -124.452 Base-Backbone interact. energy: 3.657 local terms energy: -124.359671 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -33.466 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: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -435.994438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.994438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.670884 (E_RNA) where: Base-Base interactions energy: -331.300 where: short stacking energy: -123.839 Base-Backbone interact. energy: -1.157 local terms energy: -110.213477 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -362.140708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.140708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.693019 (E_RNA) where: Base-Base interactions energy: -270.520 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.812 local terms energy: -101.361950 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 10.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -593.769936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.065670 (E_RNA) where: Base-Base interactions energy: -435.769 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.003 local terms energy: -158.293439 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.282 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -592.457773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603480 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.042 local terms energy: -162.161580 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.462 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -556.084863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541547 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.257 local terms energy: -146.909551 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -530.527293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.527293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936898 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.024 local terms energy: -139.953517 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -527.569614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.569614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.584748 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -141.326 Base-Backbone interact. energy: 0.993 local terms energy: -146.900074 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.878 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -507.108159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.108159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.444866 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -140.260 Base-Backbone interact. energy: 3.323 local terms energy: -130.311285 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.831 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -491.489268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.489268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100621 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -130.323 Base-Backbone interact. energy: 0.625 local terms energy: -125.778693 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -477.612918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.125155 (E_RNA) where: Base-Base interactions energy: -354.586 where: short stacking energy: -129.274 Base-Backbone interact. energy: -0.687 local terms energy: -124.851753 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -36.245 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: 265 Temperature: 1.300000 Total energy: -445.228702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.228702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.319185 (E_RNA) where: Base-Base interactions energy: -329.314 where: short stacking energy: -125.600 Base-Backbone interact. energy: 4.211 local terms energy: -129.216276 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -354.257399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.603292 (E_RNA) where: Base-Base interactions energy: -267.105 where: short stacking energy: -101.224 Base-Backbone interact. energy: 0.069 local terms energy: -100.566782 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 13.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -598.376924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.376924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627872 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.243 local terms energy: -165.553850 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -582.986308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.986308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618741 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.000 local terms energy: -162.112341 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.512 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -550.857019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.857019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.198483 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.276 local terms energy: -151.406081 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -531.547704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.547704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.815507 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -145.735 Base-Backbone interact. energy: 0.614 local terms energy: -144.618627 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -525.862537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.862537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.717654 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -142.390 Base-Backbone interact. energy: 1.968 local terms energy: -141.818470 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -40.269 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: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -528.226462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.226462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.683493 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.907 local terms energy: -142.065825 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -500.770941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.770941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.284631 (E_RNA) where: Base-Base interactions energy: -370.404 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.390 local terms energy: -130.491210 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -497.483177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712818 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -142.148 Base-Backbone interact. energy: 1.462 local terms energy: -124.449680 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -444.233686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.233686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.338613 (E_RNA) where: Base-Base interactions energy: -323.486 where: short stacking energy: -118.996 Base-Backbone interact. energy: 0.300 local terms energy: -127.152336 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -349.903942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.903942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.396921 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.189 local terms energy: -109.143429 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 14.493 (S_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: 267 Temperature: 0.900000 Total energy: -590.977802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123171 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.042 local terms energy: -161.067937 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -549.983950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326881 (E_RNA) where: Base-Base interactions energy: -401.723 where: short stacking energy: -149.983 Base-Backbone interact. energy: 0.189 local terms energy: -148.793530 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -43.650 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -584.603948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.603948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.681455 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.008 local terms energy: -159.475263 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -529.782720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.468654 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.074 local terms energy: -137.784207 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -525.119205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.119205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.588700 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.059 local terms energy: -137.854147 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -515.554838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.587843 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -141.468 Base-Backbone interact. energy: -1.002 local terms energy: -134.021930 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -510.396870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.396870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.127701 (E_RNA) where: Base-Base interactions energy: -376.991 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.135 local terms energy: -134.002177 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -38.077 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -500.411730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.411730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293589 (E_RNA) where: Base-Base interactions energy: -366.595 where: short stacking energy: -131.621 Base-Backbone interact. energy: 1.075 local terms energy: -137.338686 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -408.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.526034 (E_RNA) where: Base-Base interactions energy: -307.748 where: short stacking energy: -108.140 Base-Backbone interact. energy: -0.231 local terms energy: -104.546908 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -26.132 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -316.193556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.193556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.592113 (E_RNA) where: Base-Base interactions energy: -229.526 where: short stacking energy: -77.163 Base-Backbone interact. energy: -0.174 local terms energy: -108.312034 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 21.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -572.660903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.712871 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.310 local terms energy: -153.318021 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -585.314486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455986 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.241 local terms energy: -157.277359 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.482 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -584.331062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.331062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672340 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.239 local terms energy: -156.539226 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -531.732896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.732896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.624765 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.004 local terms energy: -146.280594 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -41.637 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -530.221534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.472621 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -138.615 Base-Backbone interact. energy: 1.251 local terms energy: -136.388488 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -39.978 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -515.250152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.250152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.215244 (E_RNA) where: Base-Base interactions energy: -374.962 where: short stacking energy: -134.985 Base-Backbone interact. energy: 2.570 local terms energy: -143.823206 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -502.889684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.889684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.667417 (E_RNA) where: Base-Base interactions energy: -373.151 where: short stacking energy: -138.955 Base-Backbone interact. energy: 2.382 local terms energy: -132.898645 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -40.749 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -472.558793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.558793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.790163 (E_RNA) where: Base-Base interactions energy: -343.804 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.544 local terms energy: -131.565611 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -415.933971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.933971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.756929 (E_RNA) where: Base-Base interactions energy: -299.270 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.682 local terms energy: -123.805470 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -308.512484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.512484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.854433 (E_RNA) where: Base-Base interactions energy: -218.828 where: short stacking energy: -72.640 Base-Backbone interact. energy: -1.202 local terms energy: -104.825016 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 16.342 (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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -568.783021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.838756 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.211 local terms energy: -158.032165 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -585.320118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827832 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.003 local terms energy: -165.172609 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -576.600894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733802 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.002 local terms energy: -147.568965 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.604 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -541.902978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.902978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750481 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -149.240 Base-Backbone interact. energy: 0.480 local terms energy: -144.693126 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -40.630 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -530.212140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.212140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795032 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -149.391 Base-Backbone interact. energy: 0.042 local terms energy: -137.799314 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -42.106 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -523.528217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.528217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.940177 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -140.745 Base-Backbone interact. energy: 0.355 local terms energy: -143.486635 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -41.454 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -499.618729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.618729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279222 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -138.469 Base-Backbone interact. energy: -1.018 local terms energy: -134.078283 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -484.618493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.961862 (E_RNA) where: Base-Base interactions energy: -362.053 where: short stacking energy: -131.575 Base-Backbone interact. energy: -0.114 local terms energy: -126.795583 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -425.885720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.885720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.995780 (E_RNA) where: Base-Base interactions energy: -323.016 where: short stacking energy: -107.236 Base-Backbone interact. energy: 3.271 local terms energy: -110.250732 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -326.323347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.323347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.001223 (E_RNA) where: Base-Base interactions energy: -247.694 where: short stacking energy: -93.908 Base-Backbone interact. energy: 2.355 local terms energy: -92.661910 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 11.678 (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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -589.184352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279756 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.001 local terms energy: -155.211419 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -557.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172507 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -150.026 Base-Backbone interact. energy: 1.184 local terms energy: -149.214387 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -576.091641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233691 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.001 local terms energy: -152.723139 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -547.061074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.061074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.288891 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.548 local terms energy: -151.362163 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -42.657 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -527.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.245770 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.839 local terms energy: -137.929684 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -537.807515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554730 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.015 local terms energy: -151.508491 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -43.255 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -489.872328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.872328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.086845 (E_RNA) where: Base-Base interactions energy: -361.804 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.096 local terms energy: -134.187480 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -477.559498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.559498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.539729 (E_RNA) where: Base-Base interactions energy: -348.734 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.458 local terms energy: -130.348191 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 1.980 (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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -428.160026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.160026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.555150 (E_RNA) where: Base-Base interactions energy: -324.412 where: short stacking energy: -121.470 Base-Backbone interact. energy: 2.105 local terms energy: -110.248085 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -9.592 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -325.380548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.380548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.018796 (E_RNA) where: Base-Base interactions energy: -249.161 where: short stacking energy: -91.685 Base-Backbone interact. energy: 0.296 local terms energy: -98.153719 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 21.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -587.375652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435618 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.000 local terms energy: -161.334601 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -590.003707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486783 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.156 local terms energy: -156.829929 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -51.287 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: 271 Temperature: 1.000000 Total energy: -543.011984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.280311 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -148.140 Base-Backbone interact. energy: 1.491 local terms energy: -147.714315 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -43.000 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -520.350719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.350719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.223439 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -139.356 Base-Backbone interact. energy: 0.338 local terms energy: -147.277840 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 6.873 (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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -523.966155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.966155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222576 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -150.204 Base-Backbone interact. energy: 1.748 local terms energy: -132.243705 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -528.986356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.708705 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.004 local terms energy: -139.517603 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -40.782 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: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -500.875404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.875404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.623092 (E_RNA) where: Base-Base interactions energy: -363.918 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.501 local terms energy: -138.203725 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -490.211125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.211125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.289842 (E_RNA) where: Base-Base interactions energy: -357.894 where: short stacking energy: -131.581 Base-Backbone interact. energy: 1.191 local terms energy: -139.586345 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -423.187746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.187746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.328816 (E_RNA) where: Base-Base interactions energy: -305.380 where: short stacking energy: -100.057 Base-Backbone interact. energy: -0.262 local terms energy: -119.702965 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -359.210919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.210919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.496301 (E_RNA) where: Base-Base interactions energy: -261.649 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.168 local terms energy: -107.679210 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -28.026 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -595.571947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743225 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.001 local terms energy: -169.999770 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -574.687111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900584 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.003 local terms energy: -148.401884 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -47.233 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -550.821189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.821189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377827 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -151.896 Base-Backbone interact. energy: 2.743 local terms energy: -150.751794 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.810 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -525.568568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.568568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870920 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -137.527 Base-Backbone interact. energy: -1.221 local terms energy: -140.306506 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -527.520798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.520798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783656 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.340 local terms energy: -141.554455 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -531.060144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592369 (E_RNA) where: Base-Base interactions energy: -397.412 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.322 local terms energy: -133.858229 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -502.042189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.010759 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -134.753 Base-Backbone interact. energy: 1.665 local terms energy: -139.926434 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -492.498068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.498068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463724 (E_RNA) where: Base-Base interactions energy: -353.163 where: short stacking energy: -133.193 Base-Backbone interact. energy: 0.516 local terms energy: -142.816594 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -418.044158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.044158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.217123 (E_RNA) where: Base-Base interactions energy: -317.527 where: short stacking energy: -112.718 Base-Backbone interact. energy: 3.066 local terms energy: -108.755766 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -356.746714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.746714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.007670 (E_RNA) where: Base-Base interactions energy: -262.005 where: short stacking energy: -94.779 Base-Backbone interact. energy: 0.723 local terms energy: -106.725060 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -589.263939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.263939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502642 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -160.553 Base-Backbone interact. energy: 0.127 local terms energy: -161.853828 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -561.301923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685244 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.166 local terms energy: -153.461067 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -578.954757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162675 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.001 local terms energy: -162.261892 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.618 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -523.766766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.766766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330373 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.176 local terms energy: -140.274471 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -517.200933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.200933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.901469 (E_RNA) where: Base-Base interactions energy: -384.426 where: short stacking energy: -140.255 Base-Backbone interact. energy: 0.208 local terms energy: -133.682803 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -39.512 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -531.851796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.757463 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -150.783 Base-Backbone interact. energy: 3.907 local terms energy: -137.950264 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -40.509 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -507.048876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.048876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.763664 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -143.384 Base-Backbone interact. energy: 8.267 local terms energy: -127.724102 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -506.724477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.724477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399400 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -135.782 Base-Backbone interact. energy: -1.425 local terms energy: -126.392090 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -416.013917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.013917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.954446 (E_RNA) where: Base-Base interactions energy: -297.506 where: short stacking energy: -96.821 Base-Backbone interact. energy: 0.895 local terms energy: -123.418466 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -391.221080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.809967 (E_RNA) where: Base-Base interactions energy: -300.033 where: short stacking energy: -111.115 Base-Backbone interact. energy: -0.008 local terms energy: -101.769065 where: bonds (distance) C4'-P energy: -6.177 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -587.789208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098736 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.002 local terms energy: -162.763975 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -551.359731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981664 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.297 local terms energy: -145.995037 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -40.603 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -580.912793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464971 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.658 local terms energy: -163.288020 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.363 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: 274 Temperature: 1.050000 Total energy: -531.285356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.177648 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -143.254 Base-Backbone interact. energy: 0.495 local terms energy: -143.703970 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -41.792 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -535.254065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.254065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.845477 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.359 local terms energy: -138.429860 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -516.923643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.923643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268807 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -138.817 Base-Backbone interact. energy: 2.280 local terms energy: -138.425110 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -484.087891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188983 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -128.521 Base-Backbone interact. energy: 0.845 local terms energy: -126.784868 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.860 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: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -462.649389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.649389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.902191 (E_RNA) where: Base-Base interactions energy: -343.371 where: short stacking energy: -119.943 Base-Backbone interact. energy: 0.992 local terms energy: -122.523050 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -377.558286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.558286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.068753 (E_RNA) where: Base-Base interactions energy: -278.158 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.020 local terms energy: -108.929509 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -420.287170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.287170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.731748 (E_RNA) where: Base-Base interactions energy: -316.604 where: short stacking energy: -111.350 Base-Backbone interact. energy: 1.296 local terms energy: -107.424085 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -24.189 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -596.024056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296946 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.292 local terms energy: -162.079429 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -583.497361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832001 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.240 local terms energy: -163.799557 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -554.739289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.233801 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -149.611 Base-Backbone interact. energy: 0.508 local terms energy: -150.767063 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -547.123611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.123611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430447 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.043 local terms energy: -147.988194 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -540.609782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312211 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -145.265 Base-Backbone interact. energy: -1.318 local terms energy: -142.548383 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -529.623398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.623398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.678438 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -143.963 Base-Backbone interact. energy: 1.245 local terms energy: -149.103353 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -42.137 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -492.144313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.144313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478226 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.732 local terms energy: -126.769605 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -467.492215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.330990 (E_RNA) where: Base-Base interactions energy: -350.592 where: short stacking energy: -126.190 Base-Backbone interact. energy: -1.058 local terms energy: -119.680722 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -398.236342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.236342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.288206 (E_RNA) where: Base-Base interactions energy: -299.367 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.156 local terms energy: -103.764715 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -407.236873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.236873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.057465 (E_RNA) where: Base-Base interactions energy: -312.115 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.847 local terms energy: -99.094995 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 4.821 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -597.310998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.376944 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.245 local terms energy: -165.655293 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.345 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: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -588.108175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519555 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.001 local terms energy: -168.891685 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -535.751688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.751688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105012 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -140.109 Base-Backbone interact. energy: 0.284 local terms energy: -144.694343 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -535.549354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.549354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.798097 (E_RNA) where: Base-Base interactions energy: -393.336 where: short stacking energy: -149.018 Base-Backbone interact. energy: 1.837 local terms energy: -144.299306 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -513.600225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.600225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185429 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -139.025 Base-Backbone interact. energy: 0.252 local terms energy: -138.010667 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -40.940 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -527.602772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.602772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053201 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -137.099 Base-Backbone interact. energy: -1.436 local terms energy: -147.966393 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -43.473 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -485.620609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.620609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414673 (E_RNA) where: Base-Base interactions energy: -361.620 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.838 local terms energy: -131.956272 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -478.334317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.334317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.313652 (E_RNA) where: Base-Base interactions energy: -354.489 where: short stacking energy: -134.483 Base-Backbone interact. energy: -0.463 local terms energy: -127.361595 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 3.979 (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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -410.426847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.426847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.763062 (E_RNA) where: Base-Base interactions energy: -295.903 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.302 local terms energy: -121.788868 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -381.417689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515652 (E_RNA) where: Base-Base interactions energy: -269.317 where: short stacking energy: -114.847 Base-Backbone interact. energy: 0.155 local terms energy: -120.354002 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -594.704530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936438 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.002 local terms energy: -166.325797 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -587.270598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579335 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -156.459646 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -546.790901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832956 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -150.687 Base-Backbone interact. energy: 0.946 local terms energy: -148.649912 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -42.824 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: 277 Temperature: 1.050000 Total energy: -546.673357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.102787 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.002 local terms energy: -142.376155 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -42.456 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -535.187194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.187194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397102 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -143.378 Base-Backbone interact. energy: 3.217 local terms energy: -146.064411 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -515.620414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.620414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.889260 (E_RNA) where: Base-Base interactions energy: -381.913 where: short stacking energy: -138.792 Base-Backbone interact. energy: 0.686 local terms energy: -134.661623 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -491.123512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.821033 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -130.224 Base-Backbone interact. energy: 0.209 local terms energy: -134.092625 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -468.969560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.969560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.897011 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -126.162 Base-Backbone interact. energy: -0.360 local terms energy: -116.547870 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -34.210 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: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -410.068568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.068568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.249074 (E_RNA) where: Base-Base interactions energy: -293.340 where: short stacking energy: -119.129 Base-Backbone interact. energy: -0.142 local terms energy: -122.767040 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -30.299 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -363.106396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.106396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.790129 (E_RNA) where: Base-Base interactions energy: -266.237 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.421 local terms energy: -105.132319 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -19.064 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -599.003983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257549 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.212 local terms energy: -167.933234 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -585.819102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943055 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.002 local terms energy: -162.826022 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -539.945761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.945761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.069841 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.030 local terms energy: -140.478782 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -535.594803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.594803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.342736 (E_RNA) where: Base-Base interactions energy: -390.859 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.031 local terms energy: -145.453143 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -522.653275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.653275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.499789 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -141.405 Base-Backbone interact. energy: -1.680 local terms energy: -145.889310 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -520.411274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.411274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920339 (E_RNA) where: Base-Base interactions energy: -375.838 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.069 local terms energy: -145.012612 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.537 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -494.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.019980 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -125.544 Base-Backbone interact. energy: -0.124 local terms energy: -132.024118 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -487.254109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.022284 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -125.682 Base-Backbone interact. energy: 0.460 local terms energy: -131.971628 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -36.514 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -402.025200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.025200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.643989 (E_RNA) where: Base-Base interactions energy: -294.259 where: short stacking energy: -105.924 Base-Backbone interact. energy: 0.142 local terms energy: -112.527527 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -399.484604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.484604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.076119 (E_RNA) where: Base-Base interactions energy: -293.991 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.287 local terms energy: -111.798184 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -600.014991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221583 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.001 local terms energy: -167.399818 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -50.139 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: 279 Temperature: 0.950000 Total energy: -590.319231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.617531 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.006 local terms energy: -157.527936 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -544.649325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882688 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -148.363 Base-Backbone interact. energy: 0.778 local terms energy: -144.519498 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -535.334297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934593 (E_RNA) where: Base-Base interactions energy: -390.138 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.077 local terms energy: -145.720008 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -527.442202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.416964 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -137.785 Base-Backbone interact. energy: -0.178 local terms energy: -144.955594 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 2.975 (S_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: 279 Temperature: 1.150000 Total energy: -496.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.024427 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -134.030 Base-Backbone interact. energy: -1.192 local terms energy: -135.692250 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -39.826 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -506.043714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.043714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.777846 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -138.366 Base-Backbone interact. energy: 1.645 local terms energy: -132.375177 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -488.886201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.886201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.005547 (E_RNA) where: Base-Base interactions energy: -352.913 where: short stacking energy: -128.124 Base-Backbone interact. energy: 1.645 local terms energy: -140.736832 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -394.917111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.917111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.417225 (E_RNA) where: Base-Base interactions energy: -282.634 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.424 local terms energy: -119.359327 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -392.200372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.200372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.776670 (E_RNA) where: Base-Base interactions energy: -289.935 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.701 local terms energy: -113.140972 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -597.470947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540096 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.177 local terms energy: -163.023554 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -589.979997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226785 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.001 local terms energy: -160.268750 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -51.258 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -551.868694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653273 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.132 local terms energy: -151.419665 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -540.917484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.917484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.988575 (E_RNA) where: Base-Base interactions energy: -405.459 where: short stacking energy: -154.432 Base-Backbone interact. energy: 0.371 local terms energy: -135.900369 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -41.147 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: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -514.851576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.851576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.254406 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -132.663 Base-Backbone interact. energy: 0.201 local terms energy: -136.215154 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -38.217 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -516.883666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.883666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.644755 (E_RNA) where: Base-Base interactions energy: -373.980 where: short stacking energy: -137.775 Base-Backbone interact. energy: -1.251 local terms energy: -142.413353 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -36.516 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -479.836124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.836124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933250 (E_RNA) where: Base-Base interactions energy: -352.659 where: short stacking energy: -123.357 Base-Backbone interact. energy: 0.832 local terms energy: -131.105977 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -518.202047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.202047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.525987 (E_RNA) where: Base-Base interactions energy: -397.778 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.564 local terms energy: -120.183435 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -395.044058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.044058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.493077 (E_RNA) where: Base-Base interactions energy: -290.678 where: short stacking energy: -113.950 Base-Backbone interact. energy: 0.688 local terms energy: -112.503739 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -29.781 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: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -387.924525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.924525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.639250 (E_RNA) where: Base-Base interactions energy: -272.694 where: short stacking energy: -90.314 Base-Backbone interact. energy: 0.166 local terms energy: -125.111549 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -593.268720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540599 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.124 local terms energy: -165.687093 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -50.691 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -553.965661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.965661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.437947 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -148.747 Base-Backbone interact. energy: 3.314 local terms energy: -150.269408 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -578.880010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.880010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011334 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.240 local terms energy: -153.368017 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -521.671996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.671996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.557315 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.797 local terms energy: -142.643691 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -529.946904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.946904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608739 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -148.493 Base-Backbone interact. energy: 1.372 local terms energy: -138.119643 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -497.582971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.582971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.597601 (E_RNA) where: Base-Base interactions energy: -367.110 where: short stacking energy: -133.586 Base-Backbone interact. energy: -1.222 local terms energy: -130.265730 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -38.983 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: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -514.088408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.088408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.641749 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.158 local terms energy: -128.524153 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -509.828785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.828785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837667 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.368 local terms energy: -137.288615 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -417.156750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.156750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.802209 (E_RNA) where: Base-Base interactions energy: -302.813 where: short stacking energy: -112.245 Base-Backbone interact. energy: 0.981 local terms energy: -121.969713 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -396.827149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.827149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.863130 (E_RNA) where: Base-Base interactions energy: -289.911 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.685 local terms energy: -110.267045 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -596.295929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.713509 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.283 local terms energy: -160.907027 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -553.997851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.997851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.263458 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.032 local terms energy: -144.930199 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -588.473022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.473022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538530 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -155.435278 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -535.839217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.839217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.608001 (E_RNA) where: Base-Base interactions energy: -391.482 where: short stacking energy: -137.861 Base-Backbone interact. energy: 2.187 local terms energy: -148.313595 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 1.769 (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: 282 Temperature: 1.100000 Total energy: -540.496691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.949080 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.023 local terms energy: -138.870740 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -42.351 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -507.783897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.088246 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.181 local terms energy: -133.049531 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -518.442666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444206 (E_RNA) where: Base-Base interactions energy: -389.724 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.133 local terms energy: -129.587061 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -493.226228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.226228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.574974 (E_RNA) where: Base-Base interactions energy: -367.439 where: short stacking energy: -141.679 Base-Backbone interact. energy: 0.444 local terms energy: -128.580443 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -395.039428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.039428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.289316 (E_RNA) where: Base-Base interactions energy: -290.861 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.391 local terms energy: -122.037505 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 18.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -378.348039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.733822 (E_RNA) where: Base-Base interactions energy: -284.157 where: short stacking energy: -109.923 Base-Backbone interact. energy: 4.698 local terms energy: -111.274434 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 12.386 (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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -597.557654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113427 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.004 local terms energy: -169.018414 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -51.443 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -595.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149154 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.041 local terms energy: -161.326965 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -543.053185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.492257 (E_RNA) where: Base-Base interactions energy: -399.628 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.146 local terms energy: -143.718639 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.588 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -544.631056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.631056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.024520 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -141.239 Base-Backbone interact. energy: 2.482 local terms energy: -154.727769 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -511.895686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.895686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.421250 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -140.925 Base-Backbone interact. energy: 0.952 local terms energy: -132.540083 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -504.542783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.542783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.971968 (E_RNA) where: Base-Base interactions energy: -364.952 where: short stacking energy: -136.241 Base-Backbone interact. energy: -1.725 local terms energy: -140.294880 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -502.264102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.264102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.259996 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -134.246 Base-Backbone interact. energy: -0.724 local terms energy: -126.704421 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -478.259727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.259727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.020926 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -124.765 Base-Backbone interact. energy: -1.843 local terms energy: -118.687838 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -426.669240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.669240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.250760 (E_RNA) where: Base-Base interactions energy: -318.051 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.081 local terms energy: -112.118902 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -370.699707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.699707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.629560 (E_RNA) where: Base-Base interactions energy: -272.961 where: short stacking energy: -100.927 Base-Backbone interact. energy: -0.604 local terms energy: -107.471583 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 9.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -585.982552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.982552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.669865 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.001 local terms energy: -167.297065 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -584.919103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676225 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.003 local terms energy: -165.349384 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -551.075100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.075100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.435528 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.060 local terms energy: -150.835955 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -538.376317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.376317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006403 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -152.306 Base-Backbone interact. energy: 0.225 local terms energy: -141.655590 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -42.810 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -509.709526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543656 (E_RNA) where: Base-Base interactions energy: -384.936 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.162 local terms energy: -128.446162 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.733 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -497.871621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.871621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684222 (E_RNA) where: Base-Base interactions energy: -357.912 where: short stacking energy: -135.112 Base-Backbone interact. energy: 3.749 local terms energy: -145.520926 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -37.769 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -488.510912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.510912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.999799 (E_RNA) where: Base-Base interactions energy: -356.540 where: short stacking energy: -126.248 Base-Backbone interact. energy: -1.538 local terms energy: -133.921630 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -496.993785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.361802 (E_RNA) where: Base-Base interactions energy: -360.550 where: short stacking energy: -127.721 Base-Backbone interact. energy: 2.354 local terms energy: -140.165847 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -37.591 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -420.939896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.939896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.914993 (E_RNA) where: Base-Base interactions energy: -311.203 where: short stacking energy: -113.080 Base-Backbone interact. energy: 0.858 local terms energy: -113.570369 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -377.698363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.698363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065905 (E_RNA) where: Base-Base interactions energy: -290.067 where: short stacking energy: -99.464 Base-Backbone interact. energy: 3.793 local terms energy: -109.024120 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -591.220153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.220153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.353661 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.156 local terms energy: -159.983091 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.992 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -591.132981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.309127 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.280 local terms energy: -165.179303 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -557.604272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950414 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -152.316 Base-Backbone interact. energy: 0.693 local terms energy: -144.095034 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -528.006639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.006639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197039 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -144.538 Base-Backbone interact. energy: 2.068 local terms energy: -130.548305 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -533.668781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.668781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556728 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -148.724 Base-Backbone interact. energy: 1.771 local terms energy: -142.254115 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -43.341 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -506.499343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.499343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.590605 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -139.128 Base-Backbone interact. energy: -1.291 local terms energy: -131.709448 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -491.206181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.206181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513901 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.446 local terms energy: -128.878304 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -509.773822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.773822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.273367 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -133.548 Base-Backbone interact. energy: -0.517 local terms energy: -135.605356 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -399.458824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.901181 (E_RNA) where: Base-Base interactions energy: -298.397 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.158 local terms energy: -113.346485 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 12.442 (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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -380.036836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.036836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.001750 (E_RNA) where: Base-Base interactions energy: -293.868 where: short stacking energy: -111.329 Base-Backbone interact. energy: 5.727 local terms energy: -108.860485 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 16.965 (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: 286 Temperature: 0.900000 Total energy: -591.918046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039475 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.174 local terms energy: -168.723398 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -593.631992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737504 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.289 local terms energy: -165.572538 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.262 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: 286 Temperature: 1.000000 Total energy: -535.388615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.388615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.482495 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.282 local terms energy: -145.993057 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -524.683606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.683606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.478693 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -145.785 Base-Backbone interact. energy: 3.447 local terms energy: -141.411891 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -37.567 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -523.707324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.707324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456922 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -144.611 Base-Backbone interact. energy: 1.755 local terms energy: -138.689651 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 3.750 (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: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -532.340522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.340522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.155812 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.014 local terms energy: -136.881356 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -486.110900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.110900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.629013 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -135.286 Base-Backbone interact. energy: -1.083 local terms energy: -121.483035 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -489.782169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.782169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.990172 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.283 local terms energy: -134.152564 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -407.741012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.741012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.251484 (E_RNA) where: Base-Base interactions energy: -285.857 where: short stacking energy: -109.964 Base-Backbone interact. energy: -1.007 local terms energy: -133.637027 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 12.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -411.854850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.854850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.597633 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -98.060 Base-Backbone interact. energy: 0.449 local terms energy: -110.875168 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 7.743 (S_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: 287 Temperature: 0.900000 Total energy: -586.081885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.327460 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.003 local terms energy: -159.090934 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.249 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: 287 Temperature: 0.950000 Total energy: -582.204006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.376671 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.022 local terms energy: -159.793186 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -551.958919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.958919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700244 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.015 local terms energy: -149.298939 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -42.205 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -536.886733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.598085 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -145.180 Base-Backbone interact. energy: -1.025 local terms energy: -149.327543 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -508.405295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.027664 (E_RNA) where: Base-Base interactions energy: -378.391 where: short stacking energy: -134.495 Base-Backbone interact. energy: 1.085 local terms energy: -131.721963 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -524.165068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.165068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.958387 (E_RNA) where: Base-Base interactions energy: -383.839 where: short stacking energy: -151.309 Base-Backbone interact. energy: 1.592 local terms energy: -142.711436 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -38.874 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: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -481.319359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.319359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.525783 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -130.492 Base-Backbone interact. energy: 1.930 local terms energy: -128.022279 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -498.110162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.139684 (E_RNA) where: Base-Base interactions energy: -372.954 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.036 local terms energy: -129.150245 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -402.421116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.421116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.376574 (E_RNA) where: Base-Base interactions energy: -291.003 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.721 local terms energy: -121.651908 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -401.806211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.806211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.631362 (E_RNA) where: Base-Base interactions energy: -297.819 where: short stacking energy: -108.404 Base-Backbone interact. energy: 0.575 local terms energy: -114.386986 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -591.802363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984039 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.123 local terms energy: -163.052710 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -584.689455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901122 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.002 local terms energy: -159.699834 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -51.061 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: 288 Temperature: 1.000000 Total energy: -533.113620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.113620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045548 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.577 local terms energy: -150.043068 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -37.738 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -547.291133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.291133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.931130 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -156.509 Base-Backbone interact. energy: 0.482 local terms energy: -143.196824 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -535.747647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.747647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.146884 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -149.532 Base-Backbone interact. energy: 1.017 local terms energy: -150.984846 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -41.194 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -496.518413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.518413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.932142 (E_RNA) where: Base-Base interactions energy: -370.710 where: short stacking energy: -132.992 Base-Backbone interact. energy: 0.440 local terms energy: -129.009110 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -512.629091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.629091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.785100 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -127.919 Base-Backbone interact. energy: -1.303 local terms energy: -142.444824 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -37.486 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -469.647446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.647446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.279273 (E_RNA) where: Base-Base interactions energy: -345.436 where: short stacking energy: -132.134 Base-Backbone interact. energy: 1.563 local terms energy: -130.406019 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -429.615077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.615077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.702410 (E_RNA) where: Base-Base interactions energy: -319.351 where: short stacking energy: -111.150 Base-Backbone interact. energy: 0.322 local terms energy: -119.673634 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -388.981227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.981227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732588 (E_RNA) where: Base-Base interactions energy: -296.400 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.231 local terms energy: -95.101644 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -586.486536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645975 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.000 local terms energy: -158.067034 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -580.420320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792535 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.041 local terms energy: -163.485462 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -533.691224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.691224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.525766 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.348 local terms energy: -140.167696 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -550.186971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673505 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -154.243 Base-Backbone interact. energy: 1.221 local terms energy: -156.784287 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -536.432033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.432033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.829741 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -143.291 Base-Backbone interact. energy: 0.368 local terms energy: -149.115355 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -509.290976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.290976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.181147 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -142.007 Base-Backbone interact. energy: 2.620 local terms energy: -125.544042 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -36.812 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -497.085601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.085601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.056023 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -130.042 Base-Backbone interact. energy: -1.423 local terms energy: -135.164615 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -36.834 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -462.541462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.541462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990966 (E_RNA) where: Base-Base interactions energy: -332.452 where: short stacking energy: -119.215 Base-Backbone interact. energy: -0.415 local terms energy: -133.123465 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -470.583921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.583921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.668731 (E_RNA) where: Base-Base interactions energy: -350.536 where: short stacking energy: -129.453 Base-Backbone interact. energy: -1.785 local terms energy: -119.346853 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -407.274468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.274468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.848566 (E_RNA) where: Base-Base interactions energy: -296.312 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.062 local terms energy: -118.475402 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 7.574 (S_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: 290 Temperature: 0.900000 Total energy: -586.010380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195544 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.001 local terms energy: -161.622144 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.728 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -581.161349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.161349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242109 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.281 local terms energy: -150.898922 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -549.220493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.220493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.524921 (E_RNA) where: Base-Base interactions energy: -412.074 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.208 local terms energy: -137.242156 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -529.109320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.109320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.265027 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.561 local terms energy: -136.434536 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -38.258 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -528.300311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.300311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.126440 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.452 local terms energy: -138.086124 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -507.777494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.503497 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -139.594 Base-Backbone interact. energy: 1.420 local terms energy: -133.947262 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -510.830032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.830032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.374390 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -144.912 Base-Backbone interact. energy: 1.247 local terms energy: -133.406109 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -40.275 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -461.585039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.585039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.504751 (E_RNA) where: Base-Base interactions energy: -336.168 where: short stacking energy: -121.756 Base-Backbone interact. energy: -0.177 local terms energy: -127.159584 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -468.200177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.200177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.275595 (E_RNA) where: Base-Base interactions energy: -350.888 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.316 local terms energy: -118.071225 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -37.087 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: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -371.102531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.102531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.868551 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -100.137 Base-Backbone interact. energy: -1.748 local terms energy: -105.687224 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 15.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -591.825324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122701 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.042 local terms energy: -161.280595 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -597.224978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523979 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.711 local terms energy: -171.432389 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -553.188377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.188377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423348 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.024 local terms energy: -144.630617 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -541.874987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.874987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.228958 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -153.957 Base-Backbone interact. energy: 0.167 local terms energy: -142.402072 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -524.629609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.629609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.440340 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -144.574 Base-Backbone interact. energy: 2.259 local terms energy: -142.195694 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -511.176679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.176679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.475472 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -132.761 Base-Backbone interact. energy: 0.512 local terms energy: -134.801672 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -37.375 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -506.776553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.776553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546556 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.172 local terms energy: -136.778746 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -500.224766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.224766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.212126 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.193 local terms energy: -135.159602 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -35.829 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -463.364211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.034779 (E_RNA) where: Base-Base interactions energy: -342.817 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.414 local terms energy: -121.803223 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -435.223847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.223847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.598556 (E_RNA) where: Base-Base interactions energy: -330.981 where: short stacking energy: -121.632 Base-Backbone interact. energy: 0.621 local terms energy: -107.238474 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -591.782454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842078 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -163.743180 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -583.958264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766292 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.000 local terms energy: -162.592247 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -543.096181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.096181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487829 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.047 local terms energy: -147.070400 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -42.698 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -547.862147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036505 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.390 local terms energy: -141.289806 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -508.682508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.682508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910008 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -133.059 Base-Backbone interact. energy: 0.333 local terms energy: -141.477342 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -37.336 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: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -509.683691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.683691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.196850 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.428 local terms energy: -139.190777 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -485.678612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.678612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.745065 (E_RNA) where: Base-Base interactions energy: -361.543 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.157 local terms energy: -128.045084 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -498.911236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.911236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.896208 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -133.376 Base-Backbone interact. energy: 0.469 local terms energy: -139.520453 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -39.335 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -476.504865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.504865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400245 (E_RNA) where: Base-Base interactions energy: -362.210 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.879 local terms energy: -116.311153 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -410.999874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.999874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.625596 (E_RNA) where: Base-Base interactions energy: -308.270 where: short stacking energy: -104.404 Base-Backbone interact. energy: 0.906 local terms energy: -108.261073 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -599.632045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914219 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -165.532972 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.085 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -559.081778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.385717 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.176 local terms energy: -153.607220 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -576.681333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747085 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.123 local terms energy: -156.308368 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -520.414074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.414074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.619100 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.183 local terms energy: -141.602965 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -561.986252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.986252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376506 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.002 local terms energy: -157.901394 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -494.570724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.570724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.668139 (E_RNA) where: Base-Base interactions energy: -362.214 where: short stacking energy: -135.601 Base-Backbone interact. energy: 1.448 local terms energy: -135.901860 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -505.460508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.460508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.421083 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -136.536 Base-Backbone interact. energy: 2.311 local terms energy: -132.625188 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -487.589244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.698384 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -143.539 Base-Backbone interact. energy: 1.237 local terms energy: -115.739333 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -482.737343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.737343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.073778 (E_RNA) where: Base-Base interactions energy: -363.675 where: short stacking energy: -124.004 Base-Backbone interact. energy: -0.517 local terms energy: -123.881476 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -11.183 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 5.336 (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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -400.028770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.028770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.455204 (E_RNA) where: Base-Base interactions energy: -294.118 where: short stacking energy: -106.845 Base-Backbone interact. energy: 1.767 local terms energy: -114.104073 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -597.131212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319498 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.828639 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -557.725292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.036655 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.239 local terms energy: -153.719891 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -40.694 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -587.184220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.184220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257807 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.002 local terms energy: -164.717316 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -533.091012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.091012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.330851 (E_RNA) where: Base-Base interactions energy: -389.998 where: short stacking energy: -141.507 Base-Backbone interact. energy: 2.945 local terms energy: -150.278506 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -571.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792764 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.001 local terms energy: -156.666049 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -495.928476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.928476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.097803 (E_RNA) where: Base-Base interactions energy: -364.102 where: short stacking energy: -141.256 Base-Backbone interact. energy: 0.669 local terms energy: -133.664887 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -35.429 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -490.472366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.472366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.732650 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.475 local terms energy: -132.877898 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -486.483821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.483821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321803 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -128.198 Base-Backbone interact. energy: -0.918 local terms energy: -127.518462 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -38.738 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -470.896259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.896259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.063141 (E_RNA) where: Base-Base interactions energy: -344.984 where: short stacking energy: -121.418 Base-Backbone interact. energy: -1.208 local terms energy: -133.871070 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -419.653364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.653364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.105520 (E_RNA) where: Base-Base interactions energy: -300.348 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.200 local terms energy: -125.557315 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -595.840326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.840326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.205569 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.001 local terms energy: -170.922728 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -51.749 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -582.408810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.914979 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.041 local terms energy: -154.268451 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -551.323756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755935 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.150 local terms energy: -145.219915 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -42.818 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -579.689196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.689196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.107140 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.004 local terms energy: -149.087039 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -518.295962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.295962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.406515 (E_RNA) where: Base-Base interactions energy: -379.393 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.669 local terms energy: -139.345289 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -507.116854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.116854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.232062 (E_RNA) where: Base-Base interactions energy: -378.610 where: short stacking energy: -133.613 Base-Backbone interact. energy: 1.666 local terms energy: -131.287815 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -501.450133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.450133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889269 (E_RNA) where: Base-Base interactions energy: -367.240 where: short stacking energy: -140.329 Base-Backbone interact. energy: -1.677 local terms energy: -134.972149 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -37.578 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -499.052214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.671891 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.370 local terms energy: -131.965818 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -489.022013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.022013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.276960 (E_RNA) where: Base-Base interactions energy: -360.264 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.737 local terms energy: -130.481457 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -408.011164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.011164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.147882 (E_RNA) where: Base-Base interactions energy: -306.103 where: short stacking energy: -117.597 Base-Backbone interact. energy: 3.185 local terms energy: -114.230058 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 9.137 (S_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: 296 Temperature: 0.900000 Total energy: -602.640613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756977 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.001 local terms energy: -169.741922 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -586.831320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.831320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.921319 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.578 local terms energy: -167.934962 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -50.162 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -585.152764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578229 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.005 local terms energy: -156.834428 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -532.590289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.590289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.137009 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -153.771 Base-Backbone interact. energy: 4.392 local terms energy: -136.731127 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -509.473858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.473858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.498623 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.523 local terms energy: -133.404820 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -507.613261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.050909 (E_RNA) where: Base-Base interactions energy: -384.895 where: short stacking energy: -141.676 Base-Backbone interact. energy: 1.622 local terms energy: -125.777779 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -497.151959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.927589 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.317 local terms energy: -129.919657 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -488.746442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.746442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846035 (E_RNA) where: Base-Base interactions energy: -370.276 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.281 local terms energy: -119.851526 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -483.333650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.333650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.503562 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.129 local terms energy: -128.759627 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.908 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -436.565390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.565390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.279743 (E_RNA) where: Base-Base interactions energy: -324.324 where: short stacking energy: -112.890 Base-Backbone interact. energy: -0.680 local terms energy: -117.275867 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -595.223223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.223223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347630 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.000 local terms energy: -161.508485 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -589.944815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422708 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.244 local terms energy: -163.100700 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -581.406697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.989782 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.012 local terms energy: -159.770313 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -52.413 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -546.298756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625497 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -151.241 Base-Backbone interact. energy: 2.277 local terms energy: -143.657252 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -511.244070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.244070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.208051 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -135.095 Base-Backbone interact. energy: 1.235 local terms energy: -145.506418 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -40.229 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -519.083599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.807116 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.585 local terms energy: -133.817426 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -499.394719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.481529 (E_RNA) where: Base-Base interactions energy: -367.421 where: short stacking energy: -132.043 Base-Backbone interact. energy: 3.563 local terms energy: -137.623822 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -473.539745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.539745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.255114 (E_RNA) where: Base-Base interactions energy: -343.915 where: short stacking energy: -127.157 Base-Backbone interact. energy: -1.686 local terms energy: -130.654137 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -487.071603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.071603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.894678 (E_RNA) where: Base-Base interactions energy: -365.579 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.698 local terms energy: -121.617062 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -472.176023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.176023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.395523 (E_RNA) where: Base-Base interactions energy: -347.564 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.154 local terms energy: -129.677611 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -597.829822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967708 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.002 local terms energy: -172.906553 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -595.605835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.828933 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.000 local terms energy: -164.841981 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -584.312475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.597603 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.001 local terms energy: -160.643746 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -552.910868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.910868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.040638 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -155.259 Base-Backbone interact. energy: 0.501 local terms energy: -135.658069 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -42.241 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -525.926540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.926540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157116 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.837 local terms energy: -138.848902 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -502.398672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.398672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263142 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -132.827 Base-Backbone interact. energy: 0.704 local terms energy: -141.648309 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -489.662032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.662032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.408714 (E_RNA) where: Base-Base interactions energy: -369.326 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.440 local terms energy: -122.642929 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 2.747 (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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -491.946404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.946404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.194681 (E_RNA) where: Base-Base interactions energy: -368.838 where: short stacking energy: -140.074 Base-Backbone interact. energy: -1.248 local terms energy: -124.108449 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -452.979778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.979778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.467439 (E_RNA) where: Base-Base interactions energy: -334.457 where: short stacking energy: -134.362 Base-Backbone interact. energy: 0.542 local terms energy: -126.551929 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -35.906 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -498.820164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.820164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.828153 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -135.798 Base-Backbone interact. energy: 2.056 local terms energy: -126.293756 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -38.118 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -596.895516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.102768 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.000 local terms energy: -162.030354 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -49.541 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -591.296159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029144 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.001 local terms energy: -171.275818 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.050 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: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -591.458149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.458149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523302 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.001 local terms energy: -163.081370 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -544.158036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.158036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.747200 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.182 local terms energy: -141.862476 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -516.440238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.440238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469953 (E_RNA) where: Base-Base interactions energy: -383.867 where: short stacking energy: -141.584 Base-Backbone interact. energy: 0.319 local terms energy: -133.921891 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -523.481474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.241452 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -140.012 Base-Backbone interact. energy: -0.240 local terms energy: -148.179874 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -504.483598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.483598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.589377 (E_RNA) where: Base-Base interactions energy: -362.593 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.132 local terms energy: -143.864608 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -495.168782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.168782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.563930 (E_RNA) where: Base-Base interactions energy: -366.699 where: short stacking energy: -128.282 Base-Backbone interact. energy: -1.315 local terms energy: -129.550218 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -461.436162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.436162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.919349 (E_RNA) where: Base-Base interactions energy: -341.485 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.769 local terms energy: -123.665084 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.424 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -478.397495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.397495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460226 (E_RNA) where: Base-Base interactions energy: -348.056 where: short stacking energy: -130.263 Base-Backbone interact. energy: 1.292 local terms energy: -133.696361 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -592.316189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.316189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467673 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.002 local terms energy: -157.484032 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.390 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -589.868522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.868522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034092 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -163.999 Base-Backbone interact. energy: 0.143 local terms energy: -158.289270 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.782 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -578.298205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.298205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815356 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -153.925056 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.734 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -544.555829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.555829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.459751 (E_RNA) where: Base-Base interactions energy: -405.187 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.121 local terms energy: -140.151920 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -38.706 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -519.095782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.095782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678965 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -133.211 Base-Backbone interact. energy: 2.797 local terms energy: -145.616551 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -38.456 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -509.543368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.543368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043086 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -135.724 Base-Backbone interact. energy: 1.652 local terms energy: -135.158593 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -496.277533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.277533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.780633 (E_RNA) where: Base-Base interactions energy: -361.819 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.564 local terms energy: -135.397658 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -496.577832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.577832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.802276 (E_RNA) where: Base-Base interactions energy: -358.415 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.816 local terms energy: -138.571542 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -460.625721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.625721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.587867 (E_RNA) where: Base-Base interactions energy: -349.042 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.025 local terms energy: -112.521092 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -33.864 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -488.008724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.008724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.802038 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -136.233 Base-Backbone interact. energy: 0.264 local terms energy: -129.692304 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -38.398 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -593.482018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.482018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.724994 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.129 local terms energy: -164.459025 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -589.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322591 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -163.326 Base-Backbone interact. energy: 0.288 local terms energy: -168.794096 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -573.483801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617640 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.002 local terms energy: -155.193466 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.065 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: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -526.228192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.228192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824676 (E_RNA) where: Base-Base interactions energy: -381.362 where: short stacking energy: -139.391 Base-Backbone interact. energy: 0.130 local terms energy: -145.592597 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -530.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.193420 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.173 local terms energy: -142.761667 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -521.169795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.169795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.162896 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -141.538 Base-Backbone interact. energy: 0.847 local terms energy: -139.611814 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -514.623863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.623863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.599018 (E_RNA) where: Base-Base interactions energy: -380.039 where: short stacking energy: -136.066 Base-Backbone interact. energy: -1.012 local terms energy: -135.548396 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -38.244 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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -493.861967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.861967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.380968 (E_RNA) where: Base-Base interactions energy: -372.555 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.609 local terms energy: -122.217152 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -467.720011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.720011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.919016 (E_RNA) where: Base-Base interactions energy: -354.276 where: short stacking energy: -134.200 Base-Backbone interact. energy: -0.434 local terms energy: -122.209035 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -497.787367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.787367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.176226 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.612 local terms energy: -118.832543 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -8.177 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -38.624 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -597.409145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.409145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005969 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.002 local terms energy: -169.303122 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.199 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -597.171479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487912 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.562114 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -575.816148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997043 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.002 local terms energy: -155.679274 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -525.803394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.803394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.504495 (E_RNA) where: Base-Base interactions energy: -389.450 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.806 local terms energy: -137.248938 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -535.056590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.700064 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.037 local terms energy: -144.991841 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -496.363748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.363748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.147213 (E_RNA) where: Base-Base interactions energy: -356.288 where: short stacking energy: -130.418 Base-Backbone interact. energy: 0.217 local terms energy: -142.076990 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -37.300 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -503.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318213 (E_RNA) where: Base-Base interactions energy: -360.605 where: short stacking energy: -128.466 Base-Backbone interact. energy: -0.249 local terms energy: -146.463921 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -41.732 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -489.339722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.339722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.043565 (E_RNA) where: Base-Base interactions energy: -357.453 where: short stacking energy: -133.100 Base-Backbone interact. energy: 1.532 local terms energy: -134.122770 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -36.451 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -465.440450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.440450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.788752 (E_RNA) where: Base-Base interactions energy: -335.955 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.162 local terms energy: -133.671643 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -34.212 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -493.224249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.224249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.848875 (E_RNA) where: Base-Base interactions energy: -358.051 where: short stacking energy: -131.992 Base-Backbone interact. energy: 5.363 local terms energy: -141.160561 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -599.452620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.730051 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.002 local terms energy: -173.898411 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.262 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -588.149374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.149374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701745 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.006 local terms energy: -160.430294 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -567.587363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.587363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807721 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.002 local terms energy: -143.989427 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -539.909976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.909976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.213055 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -148.602 Base-Backbone interact. energy: 0.153 local terms energy: -141.168326 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -41.830 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -512.023665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.023665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709714 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.843 local terms energy: -136.594422 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -41.349 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: 303 Temperature: 1.150000 Total energy: -520.095984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.095984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.581601 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -135.626 Base-Backbone interact. energy: 2.014 local terms energy: -141.925776 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -495.955142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.955142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885310 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -131.703 Base-Backbone interact. energy: 0.174 local terms energy: -128.213099 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -37.910 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -498.539551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.539551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.377116 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -130.804 Base-Backbone interact. energy: 3.422 local terms energy: -126.916924 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -40.243 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -443.660081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.660081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.734795 (E_RNA) where: Base-Base interactions energy: -314.438 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.343 local terms energy: -133.953743 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -473.929129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.929129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.882942 (E_RNA) where: Base-Base interactions energy: -356.981 where: short stacking energy: -120.279 Base-Backbone interact. energy: 1.491 local terms energy: -119.393185 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -37.340 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -602.457355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576795 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.001 local terms energy: -170.928217 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -585.149745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.149745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452420 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.123 local terms energy: -163.493350 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -569.385775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.579700 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.001 local terms energy: -141.072804 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -528.946026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.946026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.524569 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.172 local terms energy: -142.056505 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -517.421334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.421334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.694627 (E_RNA) where: Base-Base interactions energy: -371.471 where: short stacking energy: -138.234 Base-Backbone interact. energy: 1.749 local terms energy: -149.972545 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -39.389 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -518.602413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.602413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.625404 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.681 local terms energy: -133.875003 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -36.980 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -510.122805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.122805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.665190 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -138.888 Base-Backbone interact. energy: 2.805 local terms energy: -142.148069 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -481.810080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.256340 (E_RNA) where: Base-Base interactions energy: -353.840 where: short stacking energy: -129.928 Base-Backbone interact. energy: 1.667 local terms energy: -132.083876 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -36.343 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -497.867405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.867405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.277692 (E_RNA) where: Base-Base interactions energy: -364.490 where: short stacking energy: -138.012 Base-Backbone interact. energy: 3.140 local terms energy: -136.928145 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -40.748 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -439.293739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.293739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.580355 (E_RNA) where: Base-Base interactions energy: -317.728 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.655 local terms energy: -127.196978 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -601.423528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524883 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.003 local terms energy: -168.820515 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -586.362672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534641 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.001 local terms energy: -154.520097 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -587.837807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975551 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.002 local terms energy: -161.691850 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.394 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -528.976958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.209307 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.136 local terms energy: -150.339194 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -40.153 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -515.000525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.357776 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.633 local terms energy: -129.031104 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -39.572 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -506.462525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.462525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157096 (E_RNA) where: Base-Base interactions energy: -378.107 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.359 local terms energy: -129.690467 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -34.539 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: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -500.381597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.381597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.223591 (E_RNA) where: Base-Base interactions energy: -367.298 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.489 local terms energy: -133.436543 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -520.650602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.459376 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -149.669 Base-Backbone interact. energy: 1.005 local terms energy: -145.784516 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -41.238 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -481.090158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.090158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.959304 (E_RNA) where: Base-Base interactions energy: -349.081 where: short stacking energy: -128.349 Base-Backbone interact. energy: 1.688 local terms energy: -135.566731 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -40.469 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: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -410.389052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.389052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.598028 (E_RNA) where: Base-Base interactions energy: -295.540 where: short stacking energy: -116.227 Base-Backbone interact. energy: -0.169 local terms energy: -119.889703 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -592.111520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303707 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.234036 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -581.565263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.621152 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.010 local terms energy: -148.699905 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -585.972913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280191 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.042 local terms energy: -167.134999 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -522.048150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.101882 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.321 local terms energy: -144.414572 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -42.188 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: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -520.016543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.016543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.559641 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.020 local terms energy: -133.247515 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -517.297566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.297566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.455228 (E_RNA) where: Base-Base interactions energy: -382.127 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.128 local terms energy: -136.200193 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -519.250043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.570321 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.076 local terms energy: -130.078920 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -42.345 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -501.586977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.586977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.189117 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -130.977 Base-Backbone interact. energy: -1.070 local terms energy: -137.989950 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -433.077557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.077557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682553 (E_RNA) where: Base-Base interactions energy: -318.333 where: short stacking energy: -112.272 Base-Backbone interact. energy: 1.648 local terms energy: -119.997402 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -32.870 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -470.684680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.684680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.723317 (E_RNA) where: Base-Base interactions energy: -355.541 where: short stacking energy: -128.477 Base-Backbone interact. energy: -2.096 local terms energy: -117.085692 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -597.980695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244358 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.001 local terms energy: -166.603497 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.088 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -591.168258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618023 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.000 local terms energy: -167.782625 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.350 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -570.484387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807371 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.163 local terms energy: -148.240293 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -538.940482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.940482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.188657 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -153.186 Base-Backbone interact. energy: 0.107 local terms energy: -137.126400 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -533.614419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.614419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.881328 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.498 local terms energy: -145.854874 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -539.920630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325688 (E_RNA) where: Base-Base interactions energy: -401.704 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.312 local terms energy: -138.310097 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -517.294398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.294398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105643 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -140.450 Base-Backbone interact. energy: -1.161 local terms energy: -143.470403 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -431.540499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.540499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.389137 (E_RNA) where: Base-Base interactions energy: -303.042 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.713 local terms energy: -131.634514 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -470.712572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.712572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689938 (E_RNA) where: Base-Base interactions energy: -349.399 where: short stacking energy: -130.283 Base-Backbone interact. energy: 1.836 local terms energy: -129.127318 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -470.146144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.146144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.176342 (E_RNA) where: Base-Base interactions energy: -338.460 where: short stacking energy: -121.499 Base-Backbone interact. energy: -1.256 local terms energy: -132.459874 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -593.485271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593799 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.000 local terms energy: -161.500729 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -588.557312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197251 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.004 local terms energy: -167.524737 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -545.410484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847368 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -147.483 Base-Backbone interact. energy: 0.828 local terms energy: -156.126094 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -566.838342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.962963 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.020 local terms energy: -147.767609 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -544.124561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.190126 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -151.653 Base-Backbone interact. energy: 0.807 local terms energy: -140.680726 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -42.663 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -515.512946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.512946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.552746 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -140.431 Base-Backbone interact. energy: 0.564 local terms energy: -144.129079 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -507.770282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.770282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.632827 (E_RNA) where: Base-Base interactions energy: -374.777 where: short stacking energy: -141.842 Base-Backbone interact. energy: -1.484 local terms energy: -132.371973 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -457.215899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.215899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.018470 (E_RNA) where: Base-Base interactions energy: -341.788 where: short stacking energy: -122.493 Base-Backbone interact. energy: 2.453 local terms energy: -120.683830 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -35.040 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -462.963635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.963635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.357098 (E_RNA) where: Base-Base interactions energy: -341.859 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.050 local terms energy: -127.891083 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -477.176307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.176307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.158358 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -127.004 Base-Backbone interact. energy: 1.742 local terms energy: -136.149219 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -584.135249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513590 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -158.342498 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.260 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -592.551109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676219 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -165.118404 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -553.139379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.139379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.340561 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -152.770 Base-Backbone interact. energy: 0.524 local terms energy: -148.592430 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -572.338304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.665223 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.002 local terms energy: -145.749175 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -540.974026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987769 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.198 local terms energy: -143.064625 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -41.861 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -509.941482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.941482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.413821 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.596 local terms energy: -133.735087 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -491.103268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.103268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.161280 (E_RNA) where: Base-Base interactions energy: -353.574 where: short stacking energy: -127.603 Base-Backbone interact. energy: 0.086 local terms energy: -141.673930 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -496.697746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.697746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.524230 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -138.195 Base-Backbone interact. energy: 3.764 local terms energy: -124.913391 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -38.656 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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -421.096017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.096017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.349152 (E_RNA) where: Base-Base interactions energy: -317.606 where: short stacking energy: -101.089 Base-Backbone interact. energy: 5.454 local terms energy: -114.197165 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -459.926842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.926842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.619682 (E_RNA) where: Base-Base interactions energy: -338.339 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.160 local terms energy: -123.121569 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -35.433 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -596.145653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283493 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.123 local terms energy: -164.665286 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -52.925 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: 310 Temperature: 0.950000 Total energy: -583.269341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544412 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.002 local terms energy: -161.729479 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -584.495628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.495628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968610 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.000 local terms energy: -164.571444 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -544.957236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.957236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.307692 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.077 local terms energy: -147.455070 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -541.856298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780957 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -149.824 Base-Backbone interact. energy: 1.333 local terms energy: -150.068861 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.373 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -518.405066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490635 (E_RNA) where: Base-Base interactions energy: -377.413 where: short stacking energy: -144.968 Base-Backbone interact. energy: 0.538 local terms energy: -143.615613 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -40.685 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -492.592425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.592425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.062669 (E_RNA) where: Base-Base interactions energy: -366.348 where: short stacking energy: -133.141 Base-Backbone interact. energy: 0.897 local terms energy: -127.611778 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -471.772134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.772134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.354569 (E_RNA) where: Base-Base interactions energy: -358.595 where: short stacking energy: -134.003 Base-Backbone interact. energy: 1.600 local terms energy: -120.359771 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -479.287831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.176955 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -133.836 Base-Backbone interact. energy: 3.681 local terms energy: -118.908917 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -431.614576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.614576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.768074 (E_RNA) where: Base-Base interactions energy: -316.586 where: short stacking energy: -114.024 Base-Backbone interact. energy: -1.262 local terms energy: -123.920795 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -592.131909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213022 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.123 local terms energy: -165.239141 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -583.009285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293637 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.003 local terms energy: -156.742182 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -578.647790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809003 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.042 local terms energy: -157.590526 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -544.628804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.628804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920502 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -151.893 Base-Backbone interact. energy: 0.190 local terms energy: -152.753051 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -540.120285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.120285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755940 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -149.418 Base-Backbone interact. energy: 0.399 local terms energy: -139.639333 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -513.123716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.123716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133611 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -139.502 Base-Backbone interact. energy: 2.358 local terms energy: -139.998738 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 2.010 (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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -492.324286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.324286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.024140 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.136 local terms energy: -125.318132 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -495.664622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.664622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482729 (E_RNA) where: Base-Base interactions energy: -354.455 where: short stacking energy: -131.757 Base-Backbone interact. energy: -1.747 local terms energy: -141.280881 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -471.203912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.203912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.624275 (E_RNA) where: Base-Base interactions energy: -362.870 where: short stacking energy: -132.461 Base-Backbone interact. energy: 0.180 local terms energy: -111.934902 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -36.014 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -433.632093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.632093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.041178 (E_RNA) where: Base-Base interactions energy: -322.531 where: short stacking energy: -113.740 Base-Backbone interact. energy: 0.316 local terms energy: -118.826543 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 7.409 (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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -594.798379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012739 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.085 local terms energy: -159.082336 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.958 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -579.667862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349289 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.003 local terms energy: -150.640526 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -571.979182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.979182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124825 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.009 local terms energy: -148.238129 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -48.133 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -545.876703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.876703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.227941 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.251 local terms energy: -142.583281 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -523.015149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.015149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454205 (E_RNA) where: Base-Base interactions energy: -376.483 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.356 local terms energy: -146.615624 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.289 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -523.203278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.203278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755860 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.261 local terms energy: -135.319418 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -502.164333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.950036 (E_RNA) where: Base-Base interactions energy: -364.413 where: short stacking energy: -136.126 Base-Backbone interact. energy: 1.151 local terms energy: -139.688966 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -40.357 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -480.702866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.702866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.089836 (E_RNA) where: Base-Base interactions energy: -349.176 where: short stacking energy: -124.782 Base-Backbone interact. energy: -1.253 local terms energy: -132.661184 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -476.108689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.108689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.477481 (E_RNA) where: Base-Base interactions energy: -359.166 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.511 local terms energy: -120.800590 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -417.156474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.156474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.786451 (E_RNA) where: Base-Base interactions energy: -312.617 where: short stacking energy: -108.094 Base-Backbone interact. energy: -0.146 local terms energy: -116.023112 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -590.272237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509340 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.173 local terms energy: -163.012490 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -587.588292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858705 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.001 local terms energy: -167.591909 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -575.002585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406499 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.005 local terms energy: -156.139362 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -546.318153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.318153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326462 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -159.444 Base-Backbone interact. energy: 2.285 local terms energy: -142.375816 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -500.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.733994 (E_RNA) where: Base-Base interactions energy: -370.041 where: short stacking energy: -138.408 Base-Backbone interact. energy: 1.023 local terms energy: -133.716084 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -516.998054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.998054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.456028 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.641 local terms energy: -124.421740 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -39.580 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -494.122289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.122289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.992045 (E_RNA) where: Base-Base interactions energy: -365.093 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.775 local terms energy: -129.252011 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -489.641309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.641309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.179719 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.313 local terms energy: -126.519681 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -487.089740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.089740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.454664 (E_RNA) where: Base-Base interactions energy: -371.368 where: short stacking energy: -132.096 Base-Backbone interact. energy: 1.332 local terms energy: -122.418537 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -406.123445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.123445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.161654 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -117.232 Base-Backbone interact. energy: 1.889 local terms energy: -113.147647 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -598.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609564 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.001 local terms energy: -165.929788 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -583.116852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244291 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.002 local terms energy: -159.652503 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -592.067537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.067537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170498 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.044 local terms energy: -174.589034 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.654 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -537.460113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.460113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.072464 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -149.107 Base-Backbone interact. energy: 0.636 local terms energy: -143.469170 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -541.288545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.288545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.628929 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -147.413 Base-Backbone interact. energy: 0.152 local terms energy: -142.940459 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -491.536401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.552757 (E_RNA) where: Base-Base interactions energy: -366.232 where: short stacking energy: -129.599 Base-Backbone interact. energy: 3.563 local terms energy: -129.883921 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 1.016 (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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -516.916060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.916060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.532524 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.858 local terms energy: -137.561729 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 1.616 (S_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: -474.780696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.780696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.992322 (E_RNA) where: Base-Base interactions energy: -339.302 where: short stacking energy: -120.033 Base-Backbone interact. energy: -1.046 local terms energy: -137.716536 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -494.045901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.045901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.926409 (E_RNA) where: Base-Base interactions energy: -379.205 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.270 local terms energy: -119.451904 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -400.982512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.982512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.189290 (E_RNA) where: Base-Base interactions energy: -300.230 where: short stacking energy: -101.614 Base-Backbone interact. energy: 1.028 local terms energy: -103.987454 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -28.841 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -589.914458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047808 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -163.340400 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.521 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -585.478357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.478357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507277 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.002 local terms energy: -155.018549 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -581.859313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411190 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -159.995660 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -542.520518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.520518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108902 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.025 local terms energy: -149.614098 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -531.023878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.023878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.228796 (E_RNA) where: Base-Base interactions energy: -391.466 where: short stacking energy: -146.764 Base-Backbone interact. energy: 0.656 local terms energy: -140.419132 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -42.017 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: 315 Temperature: 1.150000 Total energy: -521.414513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434153 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -134.923 Base-Backbone interact. energy: 3.255 local terms energy: -133.145501 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -40.979 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -482.579835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.579835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.067919 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.506 local terms energy: -121.298665 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -500.968607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.968607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.929669 (E_RNA) where: Base-Base interactions energy: -377.056 where: short stacking energy: -137.145 Base-Backbone interact. energy: -1.111 local terms energy: -126.762044 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -472.945354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.958062 (E_RNA) where: Base-Base interactions energy: -338.820 where: short stacking energy: -120.367 Base-Backbone interact. energy: 2.620 local terms energy: -137.758424 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -400.044851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.044851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.663996 (E_RNA) where: Base-Base interactions energy: -287.015 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.883 local terms energy: -116.765800 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -584.913028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.913028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.860257 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.001 local terms energy: -165.516490 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -49.366 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: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -583.831650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972835 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.045 local terms energy: -154.677403 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -573.433266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536732 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.008 local terms energy: -160.574703 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -47.684 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -574.812631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248456 (E_RNA) where: Base-Base interactions energy: -421.612 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.213 local terms energy: -153.423112 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -539.076893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.076893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877097 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -151.205 Base-Backbone interact. energy: 1.099 local terms energy: -145.400468 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -40.799 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -519.614199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.614199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810752 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.657 local terms energy: -141.542660 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -495.982893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.982893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.001614 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -132.502 Base-Backbone interact. energy: 1.093 local terms energy: -130.246750 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 2.019 (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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -486.455852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.455852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.625992 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -133.947 Base-Backbone interact. energy: 2.983 local terms energy: -130.652414 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -475.604196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.604196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588468 (E_RNA) where: Base-Base interactions energy: -348.062 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.222 local terms energy: -129.473458 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -396.265164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.265164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.633482 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.384 local terms energy: -106.519974 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 16.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -591.919262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.250568 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.011 local terms energy: -160.586558 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.886 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -587.673156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.673156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120837 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.005 local terms energy: -160.920602 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.795 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -575.431830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677374 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.181 local terms energy: -151.078603 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -582.204552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339138 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.003 local terms energy: -160.674438 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.336 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: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -537.837959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.837959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009936 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.058 local terms energy: -150.849278 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -510.025003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.025003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.872069 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -133.757 Base-Backbone interact. energy: -1.005 local terms energy: -142.113736 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -513.700844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.700844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.306668 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -133.603 Base-Backbone interact. energy: 0.099 local terms energy: -134.849317 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -38.953 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -488.079807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.079807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624449 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.020 local terms energy: -127.030796 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -481.673019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.673019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.448155 (E_RNA) where: Base-Base interactions energy: -361.798 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.253 local terms energy: -123.397531 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -383.456361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.456361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.375624 (E_RNA) where: Base-Base interactions energy: -297.175 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.576 local terms energy: -96.624455 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -8.661 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -596.486730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611830 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.001 local terms energy: -160.467812 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -587.609097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894937 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.003 local terms energy: -160.202504 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.975 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -580.389440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725591 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.001 local terms energy: -155.965049 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -575.183207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299839 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.000 local terms energy: -150.778105 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -528.885323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.885323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.076191 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.082 local terms energy: -131.706093 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -522.643247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.643247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.104240 (E_RNA) where: Base-Base interactions energy: -374.474 where: short stacking energy: -131.069 Base-Backbone interact. energy: -2.048 local terms energy: -146.581782 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -513.554119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.922613 (E_RNA) where: Base-Base interactions energy: -373.385 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.630 local terms energy: -139.907256 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -474.352334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.274618 (E_RNA) where: Base-Base interactions energy: -345.846 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.786 local terms energy: -130.642342 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -468.732116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.732116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.385886 (E_RNA) where: Base-Base interactions energy: -348.315 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.442 local terms energy: -126.628631 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -366.667848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.667848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.359644 (E_RNA) where: Base-Base interactions energy: -255.502 where: short stacking energy: -98.309 Base-Backbone interact. energy: 5.649 local terms energy: -134.507059 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 17.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -585.896637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.896637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076593 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.042 local terms energy: -164.257876 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -584.579813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.144205 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.769287 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -51.218 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -584.745153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.859745 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.004 local terms energy: -155.432915 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.993 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -547.050346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.310014 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -155.488 Base-Backbone interact. energy: 0.154 local terms energy: -140.826982 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -556.782270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076264 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.001 local terms energy: -151.592100 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -508.283784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.283784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.194851 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -138.942 Base-Backbone interact. energy: 0.247 local terms energy: -136.279734 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -39.562 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -498.181069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.181069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364759 (E_RNA) where: Base-Base interactions energy: -366.985 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.631 local terms energy: -133.748079 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -481.075588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.467692 (E_RNA) where: Base-Base interactions energy: -357.755 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.067 local terms energy: -124.645567 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 1.392 (S_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: 319 Temperature: 1.300000 Total energy: -475.071580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.071580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.621378 (E_RNA) where: Base-Base interactions energy: -358.661 where: short stacking energy: -132.649 Base-Backbone interact. energy: 2.500 local terms energy: -120.460400 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -376.363667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.363667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.684026 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -100.051 Base-Backbone interact. energy: -1.323 local terms energy: -118.884413 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 11.320 (S_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: 320 Temperature: 0.900000 Total energy: -589.821098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.543266 (E_RNA) where: Base-Base interactions energy: -428.941 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.004 local terms energy: -163.337027 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -582.459762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.459762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745432 (E_RNA) where: Base-Base interactions energy: -429.371 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.042 local terms energy: -153.332363 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.082 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -560.212379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662075 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -150.417 Base-Backbone interact. energy: 0.430 local terms energy: -152.027175 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -43.810 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -583.256998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.256998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451403 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.002 local terms energy: -155.672105 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -558.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.455815 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -139.225141 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -47.796 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -508.303806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.303806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.481470 (E_RNA) where: Base-Base interactions energy: -378.536 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.977 local terms energy: -129.968480 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -498.390970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.390970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.413890 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -137.078 Base-Backbone interact. energy: 1.146 local terms energy: -126.632900 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -513.065123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.065123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.437269 (E_RNA) where: Base-Base interactions energy: -368.622 where: short stacking energy: -138.994 Base-Backbone interact. energy: -0.338 local terms energy: -148.477479 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -37.725 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: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -473.968219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.878027 (E_RNA) where: Base-Base interactions energy: -349.525 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.933 local terms energy: -129.419557 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -38.372 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -383.592178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.592178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.734274 (E_RNA) where: Base-Base interactions energy: -292.621 where: short stacking energy: -107.057 Base-Backbone interact. energy: 2.739 local terms energy: -100.852130 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 7.142 (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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -596.158955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240394 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.338608 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -584.093147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.537454 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.002 local terms energy: -161.700627 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -558.051674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.051674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.471945 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.251 local terms energy: -151.370569 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -570.820310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957612 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.002 local terms energy: -160.510733 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -562.223019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.223019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565608 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.161 local terms energy: -157.284993 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -517.580621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.580621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.284557 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.630 local terms energy: -129.894459 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -493.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857415 (E_RNA) where: Base-Base interactions energy: -372.876 where: short stacking energy: -143.423 Base-Backbone interact. energy: 0.062 local terms energy: -123.043080 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -495.128747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.128747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.991575 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -126.834 Base-Backbone interact. energy: 1.732 local terms energy: -140.630866 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 1.863 (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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -472.272157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.764149 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -133.581 Base-Backbone interact. energy: 0.256 local terms energy: -114.000125 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -36.042 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -389.779533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.779533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.217718 (E_RNA) where: Base-Base interactions energy: -289.814 where: short stacking energy: -107.726 Base-Backbone interact. energy: 0.831 local terms energy: -109.234729 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -591.173622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.173622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885121 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.284 local terms energy: -163.993656 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -583.668423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086150 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.000 local terms energy: -162.784509 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -582.497582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133852 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.123 local terms energy: -163.740557 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.597 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -545.621811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949508 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -150.887 Base-Backbone interact. energy: 0.021 local terms energy: -139.868655 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -564.691073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.691073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.012103 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.002 local terms energy: -151.677205 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.432 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -504.919414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.919414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.252306 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.009 local terms energy: -124.892861 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -501.054448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.054448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.813706 (E_RNA) where: Base-Base interactions energy: -368.974 where: short stacking energy: -135.847 Base-Backbone interact. energy: -1.616 local terms energy: -134.777920 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -493.149031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.149031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.018297 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.356 local terms energy: -123.939266 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -37.329 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -466.252458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.252458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.791592 (E_RNA) where: Base-Base interactions energy: -345.261 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.492 local terms energy: -123.038708 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -37.940 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -396.431896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.431896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.385707 (E_RNA) where: Base-Base interactions energy: -293.222 where: short stacking energy: -112.836 Base-Backbone interact. energy: 0.340 local terms energy: -111.504028 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 7.954 (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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -599.637070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828662 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.212 local terms energy: -165.578969 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -591.243907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338824 (E_RNA) where: Base-Base interactions energy: -424.970 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.293 local terms energy: -166.075542 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.358 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: 323 Temperature: 1.000000 Total energy: -589.809578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077490 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.002 local terms energy: -163.815197 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -564.291195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.847799 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.000 local terms energy: -154.197446 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -545.005064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.005064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186527 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.018 local terms energy: -145.817995 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -505.393189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.393189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.202914 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.226 local terms energy: -134.892875 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -496.930506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.930506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.530656 (E_RNA) where: Base-Base interactions energy: -370.545 where: short stacking energy: -132.259 Base-Backbone interact. energy: 0.523 local terms energy: -128.508167 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -36.988 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -489.074938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.074938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537025 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -128.080 Base-Backbone interact. energy: 1.183 local terms energy: -134.567237 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -462.239822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.239822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.178025 (E_RNA) where: Base-Base interactions energy: -337.850 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.835 local terms energy: -127.493172 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -407.789511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.789511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.254227 (E_RNA) where: Base-Base interactions energy: -301.010 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.402 local terms energy: -113.842226 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -588.979288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.321878 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.011 local terms energy: -168.169236 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -585.812459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167559 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.577 local terms energy: -163.005666 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -579.565808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.565808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777007 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.041 local terms energy: -164.491368 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -581.749864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288979 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.280 local terms energy: -163.185810 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -568.494553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341908 (E_RNA) where: Base-Base interactions energy: -407.255 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.021 local terms energy: -162.065622 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -504.884739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.884739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.713538 (E_RNA) where: Base-Base interactions energy: -372.585 where: short stacking energy: -134.782 Base-Backbone interact. energy: 0.955 local terms energy: -135.374305 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -505.465335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.788079 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -129.586 Base-Backbone interact. energy: -0.249 local terms energy: -141.454350 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -483.866032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.866032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.970943 (E_RNA) where: Base-Base interactions energy: -355.339 where: short stacking energy: -130.358 Base-Backbone interact. energy: 0.089 local terms energy: -131.721173 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -479.264985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265632 (E_RNA) where: Base-Base interactions energy: -361.998 where: short stacking energy: -132.385 Base-Backbone interact. energy: -1.323 local terms energy: -117.944642 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -367.665244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.665244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.016545 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -103.184 Base-Backbone interact. energy: -1.725 local terms energy: -119.542794 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -598.849988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915489 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.001 local terms energy: -171.538354 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -50.855 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -586.426279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602971 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.001 local terms energy: -163.476132 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -579.930824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422389 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -165.681 Base-Backbone interact. energy: 0.452 local terms energy: -161.267582 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.552 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -568.881091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.056515 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.078 local terms energy: -153.252221 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.679 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -567.398304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830592 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.122 local terms energy: -153.053778 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -500.600466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.600466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.309731 (E_RNA) where: Base-Base interactions energy: -363.553 where: short stacking energy: -133.465 Base-Backbone interact. energy: -1.237 local terms energy: -137.519753 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -501.372200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.372200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.208886 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.465 local terms energy: -137.227596 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -476.519208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.519208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.364899 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -134.527 Base-Backbone interact. energy: 1.949 local terms energy: -123.929943 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -480.418048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.919711 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -133.758 Base-Backbone interact. energy: 4.354 local terms energy: -130.077996 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -374.487326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.487326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.357208 (E_RNA) where: Base-Base interactions energy: -280.690 where: short stacking energy: -90.520 Base-Backbone interact. energy: -1.554 local terms energy: -102.112874 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -598.877836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.957499 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.001 local terms energy: -163.762580 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -577.428951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674859 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.001 local terms energy: -160.709587 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -576.839172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136812 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.007 local terms energy: -157.774804 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -573.982787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523511 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.004 local terms energy: -164.225158 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -565.541843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790366 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.008 local terms energy: -144.283071 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -503.487493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.487493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.979779 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.247 local terms energy: -135.129109 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -38.616 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -502.779078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.779078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.344442 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -139.615 Base-Backbone interact. energy: 0.161 local terms energy: -127.977584 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.565 (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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -486.065041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076160 (E_RNA) where: Base-Base interactions energy: -359.224 where: short stacking energy: -131.751 Base-Backbone interact. energy: -1.005 local terms energy: -131.444028 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -480.829520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.829520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.685628 (E_RNA) where: Base-Base interactions energy: -352.022 where: short stacking energy: -127.382 Base-Backbone interact. energy: 0.439 local terms energy: -135.102699 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 5.856 (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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -378.295002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.295002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.476075 (E_RNA) where: Base-Base interactions energy: -288.157 where: short stacking energy: -109.227 Base-Backbone interact. energy: 6.756 local terms energy: -115.075394 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 18.181 (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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -596.942307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.297279 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.317 local terms energy: -165.207691 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -52.016 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: 327 Temperature: 0.950000 Total energy: -585.065699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.462413 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.240 local terms energy: -162.339552 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -51.558 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -570.433726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906385 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.005 local terms energy: -152.404819 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -577.339951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685469 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.044 local terms energy: -160.017055 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -576.120781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.225160 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.166364 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -510.906161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.906161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508607 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.239 local terms energy: -135.445117 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -491.092211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.170077 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.692 local terms energy: -131.109543 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -36.752 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -485.127777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.127777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.384752 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -137.688 Base-Backbone interact. energy: 0.316 local terms energy: -128.683074 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -479.203574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.203574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355789 (E_RNA) where: Base-Base interactions energy: -358.006 where: short stacking energy: -129.971 Base-Backbone interact. energy: 2.158 local terms energy: -127.507944 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 4.152 (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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -403.723334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.723334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.281538 (E_RNA) where: Base-Base interactions energy: -292.316 where: short stacking energy: -106.982 Base-Backbone interact. energy: -2.054 local terms energy: -121.911195 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 12.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -586.481070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.481070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868497 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.004 local terms energy: -166.679142 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -587.663105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026246 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.001 local terms energy: -161.373537 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -591.831637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164527 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.005 local terms energy: -165.434276 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -579.213197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.524924 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.783688 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -565.517193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612404 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.003 local terms energy: -151.143008 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.095 (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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -504.876643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.493346 (E_RNA) where: Base-Base interactions energy: -366.679 where: short stacking energy: -140.564 Base-Backbone interact. energy: 0.227 local terms energy: -141.041619 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -36.632 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -513.973441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.973441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988731 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -143.067 Base-Backbone interact. energy: 0.878 local terms energy: -135.092453 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -42.758 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -502.567370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.567370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.747938 (E_RNA) where: Base-Base interactions energy: -368.753 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.773 local terms energy: -134.222716 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -472.603490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.133467 (E_RNA) where: Base-Base interactions energy: -338.923 where: short stacking energy: -127.878 Base-Backbone interact. energy: -0.303 local terms energy: -139.534405 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -394.699350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.699350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.608046 (E_RNA) where: Base-Base interactions energy: -292.209 where: short stacking energy: -105.274 Base-Backbone interact. energy: -1.213 local terms energy: -115.186613 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 13.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -585.426242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499696 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.003 local terms energy: -159.644119 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -589.858435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.072379 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.001 local terms energy: -165.168993 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -49.413 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -584.267830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464696 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.082 local terms energy: -151.895271 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -576.274133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485422 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.001 local terms energy: -152.080395 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -555.726451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097640 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.006 local terms energy: -142.837754 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -518.299741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.926731 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -143.341 Base-Backbone interact. energy: -1.050 local terms energy: -139.321736 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -489.172855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.172855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.573254 (E_RNA) where: Base-Base interactions energy: -358.665 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.669 local terms energy: -132.239555 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -500.658327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.658327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.926789 (E_RNA) where: Base-Base interactions energy: -361.732 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.901 local terms energy: -141.293859 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -39.228 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -496.191331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.191331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819524 (E_RNA) where: Base-Base interactions energy: -376.506 where: short stacking energy: -138.883 Base-Backbone interact. energy: 0.429 local terms energy: -120.741735 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -382.755449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.743160 (E_RNA) where: Base-Base interactions energy: -273.371 where: short stacking energy: -102.828 Base-Backbone interact. energy: -1.878 local terms energy: -125.493555 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 17.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -596.425539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777728 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.000 local terms energy: -164.391219 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.311 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: 330 Temperature: 0.950000 Total energy: -586.621821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.113154 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.042 local terms energy: -159.178017 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -582.322171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.487025 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.000 local terms energy: -167.553644 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -581.924397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229418 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.002 local terms energy: -160.136361 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -526.494658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.494658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.970183 (E_RNA) where: Base-Base interactions energy: -378.885 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.376 local terms energy: -147.708748 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -547.064359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.221518 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.015 local terms energy: -129.321781 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -506.216197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.216197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.496796 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -130.446 Base-Backbone interact. energy: -0.215 local terms energy: -137.272335 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -485.683208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.683208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.908831 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -126.319 Base-Backbone interact. energy: -1.509 local terms energy: -121.137299 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -34.373 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: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -489.886394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.886394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609461 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -136.550 Base-Backbone interact. energy: -0.551 local terms energy: -124.302034 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -37.408 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: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -352.212085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.212085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.387249 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -92.946 Base-Backbone interact. energy: -2.751 local terms energy: -100.386069 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -596.032391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.032391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.278459 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.000 local terms energy: -167.786443 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.724 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -586.641436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685704 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.043 local terms energy: -158.609014 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -51.868 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -585.812100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045388 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -154.179455 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -573.038059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.038059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485535 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.002 local terms energy: -167.701739 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.507 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -532.780258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194476 (E_RNA) where: Base-Base interactions energy: -396.880 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.515 local terms energy: -135.800020 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -558.242377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.242377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711040 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.013 local terms energy: -149.879920 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -517.745602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.745602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657415 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.855 local terms energy: -142.824579 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -36.898 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -514.101228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.101228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847511 (E_RNA) where: Base-Base interactions energy: -379.694 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.061 local terms energy: -136.092657 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -502.622862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.622862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.275220 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -136.124 Base-Backbone interact. energy: -1.057 local terms energy: -129.935626 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -354.773170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.773170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.490330 (E_RNA) where: Base-Base interactions energy: -260.893 where: short stacking energy: -90.000 Base-Backbone interact. energy: -0.170 local terms energy: -101.427579 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 7.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -589.234889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.234889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400540 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.003 local terms energy: -174.150950 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -589.322956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.597914 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.007 local terms energy: -171.542530 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -588.036533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.506570 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.000 local terms energy: -153.555589 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -52.211 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -565.244575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.420709 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.788 local terms energy: -147.029495 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.059 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -575.412222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.412222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735448 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.009 local terms energy: -157.324393 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -521.158962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.158962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.133814 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.446 local terms energy: -140.487223 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -39.697 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -504.818020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.818020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.476695 (E_RNA) where: Base-Base interactions energy: -367.046 where: short stacking energy: -137.743 Base-Backbone interact. energy: -0.239 local terms energy: -140.191595 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -41.397 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -488.952831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.952831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.087489 (E_RNA) where: Base-Base interactions energy: -372.623 where: short stacking energy: -136.298 Base-Backbone interact. energy: 1.255 local terms energy: -120.719252 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -488.308814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.308814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.640185 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -128.558 Base-Backbone interact. energy: -1.577 local terms energy: -115.885937 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -38.125 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -379.357552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.357552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.670707 (E_RNA) where: Base-Base interactions energy: -289.109 where: short stacking energy: -102.841 Base-Backbone interact. energy: 0.338 local terms energy: -98.899685 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -591.834746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990552 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -161.851626 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -49.785 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -587.032005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092750 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.255 local terms energy: -161.216501 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -582.301090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593195 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.000 local terms energy: -164.232580 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -559.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.297128 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.001 local terms energy: -145.816833 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -50.968 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -559.367038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.834936 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.001 local terms energy: -144.324897 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.334 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -519.661804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.661804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037325 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -143.870 Base-Backbone interact. energy: 0.094 local terms energy: -135.140289 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -39.953 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: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -501.932654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.932654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.709878 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -136.949 Base-Backbone interact. energy: -1.839 local terms energy: -133.503491 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -499.587787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.587787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.744598 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.077 local terms energy: -137.758319 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -39.339 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -484.223589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.223589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.422505 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -132.176 Base-Backbone interact. energy: 4.879 local terms energy: -124.527354 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -363.400020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.391200 (E_RNA) where: Base-Base interactions energy: -266.270 where: short stacking energy: -88.831 Base-Backbone interact. energy: -1.463 local terms energy: -103.657997 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -596.118348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.307108 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.000 local terms energy: -165.304778 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -583.034465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.374267 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.002 local terms energy: -154.470330 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -52.091 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -578.106170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190389 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.001 local terms energy: -152.447964 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -570.073733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538418 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.002 local terms energy: -155.766924 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -47.720 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -575.806353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.105839 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.241738 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -502.775689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.775689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.065153 (E_RNA) where: Base-Base interactions energy: -372.309 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.264 local terms energy: -132.491981 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 2.289 (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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -498.283072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.283072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.926327 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -140.291 Base-Backbone interact. energy: -2.493 local terms energy: -127.975942 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.048 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -488.194845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.194845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.594641 (E_RNA) where: Base-Base interactions energy: -354.782 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.981 local terms energy: -133.831494 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.312 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -501.958205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.958205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.996150 (E_RNA) where: Base-Base interactions energy: -374.947 where: short stacking energy: -132.708 Base-Backbone interact. energy: 0.089 local terms energy: -128.138149 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -353.817766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.817766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.518233 (E_RNA) where: Base-Base interactions energy: -270.941 where: short stacking energy: -100.400 Base-Backbone interact. energy: 2.620 local terms energy: -94.197878 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -597.640835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.640835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869520 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.016 local terms energy: -168.527948 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -590.237559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.237559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.389191 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.156 local terms energy: -163.075009 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -571.815732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.815732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489039 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.240 local terms energy: -161.151933 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.540 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -583.631919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730212 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.006 local terms energy: -161.552341 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.584 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -562.861214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.861214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535870 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.003 local terms energy: -157.234357 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -508.849562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.849562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.109819 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.175 local terms energy: -135.761376 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -496.082617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.082617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.812620 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -130.979 Base-Backbone interact. energy: -2.012 local terms energy: -124.951824 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 2.730 (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: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -486.570696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.570696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.695605 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -133.527 Base-Backbone interact. energy: 0.519 local terms energy: -125.532641 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -479.419041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.419041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618560 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -126.927 Base-Backbone interact. energy: 0.783 local terms energy: -125.747495 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -379.001035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.001035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.339955 (E_RNA) where: Base-Base interactions energy: -273.479 where: short stacking energy: -102.627 Base-Backbone interact. energy: 2.480 local terms energy: -120.341386 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 12.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -591.106960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311577 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.000 local terms energy: -164.939441 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -586.153411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393997 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.006 local terms energy: -163.637973 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -52.617 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -582.739680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067320 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.002 local terms energy: -163.171203 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -582.465550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.465550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536929 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.002 local terms energy: -160.431146 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.147 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -559.000592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808142 (E_RNA) where: Base-Base interactions energy: -405.775 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.016 local terms energy: -154.017626 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -503.759080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.759080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905028 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -132.901 Base-Backbone interact. energy: 1.280 local terms energy: -139.596269 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -509.286739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.286739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.882767 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.246 local terms energy: -129.093717 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -493.108046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.108046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755103 (E_RNA) where: Base-Base interactions energy: -360.199 where: short stacking energy: -128.868 Base-Backbone interact. energy: 0.162 local terms energy: -134.232850 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -496.991552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.530443 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -136.385 Base-Backbone interact. energy: 2.894 local terms energy: -136.967418 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 1.539 (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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -376.060902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.060902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.450623 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.730 local terms energy: -115.746729 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -588.650173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089212 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.000 local terms energy: -161.398256 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -582.507567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.348338 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.243 local terms energy: -157.549721 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -577.592265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.592265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789064 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.000 local terms energy: -157.053242 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -568.684033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850923 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.250 local terms energy: -156.352119 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -565.389171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674482 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.157 local terms energy: -151.728378 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -513.824699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.824699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602456 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -144.585 Base-Backbone interact. energy: 2.903 local terms energy: -141.060862 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -505.681388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.681388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.761974 (E_RNA) where: Base-Base interactions energy: -373.114 where: short stacking energy: -139.179 Base-Backbone interact. energy: -1.404 local terms energy: -134.243482 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -494.778048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.547875 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -132.153 Base-Backbone interact. energy: 0.279 local terms energy: -133.128453 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.198 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -460.371874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.371874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.388222 (E_RNA) where: Base-Base interactions energy: -338.064 where: short stacking energy: -119.686 Base-Backbone interact. energy: -1.170 local terms energy: -124.154141 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -33.561 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: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -356.977752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.977752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.132452 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -94.977 Base-Backbone interact. energy: 1.085 local terms energy: -105.137541 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 13.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -583.727102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921354 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.160 local terms energy: -161.620102 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -582.138957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450196 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.123 local terms energy: -152.566021 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.167 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -579.328931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536512 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.172 local terms energy: -160.325729 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.538 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: 338 Temperature: 1.050000 Total energy: -571.365158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673171 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.004 local terms energy: -154.682861 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -569.552914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178134 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.002 local terms energy: -156.300528 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -524.937057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304124 (E_RNA) where: Base-Base interactions energy: -380.465 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.687 local terms energy: -145.152026 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -40.514 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -497.873438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.873438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.593055 (E_RNA) where: Base-Base interactions energy: -368.470 where: short stacking energy: -138.009 Base-Backbone interact. energy: 2.878 local terms energy: -133.001101 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -35.798 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -504.114515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.114515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197615 (E_RNA) where: Base-Base interactions energy: -374.866 where: short stacking energy: -141.235 Base-Backbone interact. energy: 4.308 local terms energy: -134.640438 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -462.019476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.019476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158293 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -134.216 Base-Backbone interact. energy: 0.414 local terms energy: -124.977606 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 11.139 (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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -355.632051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.632051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.284704 (E_RNA) where: Base-Base interactions energy: -270.812 where: short stacking energy: -93.952 Base-Backbone interact. energy: -1.222 local terms energy: -94.250992 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -592.604260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952141 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.912989 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.619 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -587.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979634 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.016 local terms energy: -168.378643 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -570.567530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765854 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.000 local terms energy: -154.367251 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.680 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -576.446512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679500 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -163.371 Base-Backbone interact. energy: 3.811 local terms energy: -156.642062 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -560.571250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851350 (E_RNA) where: Base-Base interactions energy: -411.817 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.006 local terms energy: -149.028090 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -509.442250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.442250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805335 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.218 local terms energy: -138.949229 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -492.739884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.739884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.033810 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -130.696 Base-Backbone interact. energy: -1.160 local terms energy: -130.425492 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -500.937463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.937463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.011353 (E_RNA) where: Base-Base interactions energy: -366.344 where: short stacking energy: -133.658 Base-Backbone interact. energy: 2.043 local terms energy: -138.309144 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -484.177998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.177998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323527 (E_RNA) where: Base-Base interactions energy: -350.592 where: short stacking energy: -125.588 Base-Backbone interact. energy: -0.305 local terms energy: -135.426547 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -337.662897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.662897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.124983 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.193 local terms energy: -103.468051 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 13.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -597.161725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.161725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348295 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.010 local terms energy: -165.104015 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -577.714973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406222 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.000 local terms energy: -160.211859 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -577.325564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504223 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.412 local terms energy: -164.565991 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -575.227216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.227216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380466 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.002 local terms energy: -153.253287 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -559.122080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.122080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.430968 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.011 local terms energy: -156.181921 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -511.162968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.162968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.973627 (E_RNA) where: Base-Base interactions energy: -371.852 where: short stacking energy: -136.149 Base-Backbone interact. energy: 1.269 local terms energy: -143.390376 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -490.968685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.959987 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -127.871 Base-Backbone interact. energy: -2.127 local terms energy: -131.797551 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -479.753683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.753683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769880 (E_RNA) where: Base-Base interactions energy: -356.948 where: short stacking energy: -123.782 Base-Backbone interact. energy: 1.616 local terms energy: -126.019455 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -482.765959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.765959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.462357 (E_RNA) where: Base-Base interactions energy: -354.366 where: short stacking energy: -132.306 Base-Backbone interact. energy: 1.904 local terms energy: -132.000709 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 1.696 (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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -349.729663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.729663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749721 (E_RNA) where: Base-Base interactions energy: -267.848 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.614 local terms energy: -91.287873 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -26.017 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: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -595.750982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873021 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.010 local terms energy: -163.209256 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -594.087930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337671 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.001 local terms energy: -168.540556 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -52.515 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -581.344050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575582 (E_RNA) where: Base-Base interactions energy: -425.991 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.009 local terms energy: -155.756248 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -568.465389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910322 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.047 local terms energy: -152.257871 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.592 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -578.637524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161409 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.003 local terms energy: -159.331271 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -502.335266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.335266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282871 (E_RNA) where: Base-Base interactions energy: -367.399 where: short stacking energy: -129.999 Base-Backbone interact. energy: -1.828 local terms energy: -134.055670 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.499 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -482.842980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.842980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.364152 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -125.744 Base-Backbone interact. energy: 0.153 local terms energy: -128.758020 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -490.580893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.580893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849782 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.639 local terms energy: -123.129425 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 3.269 (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: 341 Temperature: 1.300000 Total energy: -476.251552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.251552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.342324 (E_RNA) where: Base-Base interactions energy: -358.259 where: short stacking energy: -131.105 Base-Backbone interact. energy: 0.791 local terms energy: -121.874137 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -377.402814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.402814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.069172 (E_RNA) where: Base-Base interactions energy: -271.038 where: short stacking energy: -104.484 Base-Backbone interact. energy: 1.131 local terms energy: -116.161955 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -34.103 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -592.791907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394875 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.162 local terms energy: -164.510671 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -586.366501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.366501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.758485 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.007 local terms energy: -166.856412 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.894 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -574.172423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614207 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.001 local terms energy: -156.578165 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -575.765940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208654 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.004 local terms energy: -159.016292 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.274892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780753 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.008 local terms energy: -163.715866 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -498.479896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.464694 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.265 local terms energy: -134.678489 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -39.425 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -485.015185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.756243 (E_RNA) where: Base-Base interactions energy: -357.734 where: short stacking energy: -136.171 Base-Backbone interact. energy: -1.773 local terms energy: -132.249231 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 6.741 (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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -475.241554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.517337 (E_RNA) where: Base-Base interactions energy: -355.746 where: short stacking energy: -131.397 Base-Backbone interact. energy: 2.031 local terms energy: -122.802326 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -37.533 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -461.418359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.053601 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.628 local terms energy: -133.710296 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -385.744192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.862646 (E_RNA) where: Base-Base interactions energy: -287.125 where: short stacking energy: -105.489 Base-Backbone interact. energy: -0.688 local terms energy: -108.050355 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -597.476919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850185 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.002 local terms energy: -162.457256 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.630 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -581.704585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.892307 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.002 local terms energy: -148.347858 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.120 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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -574.633973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.833037 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.010 local terms energy: -158.656265 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -581.967456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.271100 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.009 local terms energy: -163.206251 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -555.004723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528342 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.010 local terms energy: -140.407068 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -524.473354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.758624 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -147.085 Base-Backbone interact. energy: -2.365 local terms energy: -140.777061 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -500.415919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.415919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.924867 (E_RNA) where: Base-Base interactions energy: -371.347 where: short stacking energy: -133.840 Base-Backbone interact. energy: -1.476 local terms energy: -129.101978 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -39.134 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -497.434465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.434465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.295759 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -132.569 Base-Backbone interact. energy: -0.535 local terms energy: -134.337947 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 4.861 (S_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: 343 Temperature: 1.300000 Total energy: -468.812758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.812758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165628 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -122.816 Base-Backbone interact. energy: 1.009 local terms energy: -132.192431 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -355.507389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.507389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.928889 (E_RNA) where: Base-Base interactions energy: -256.892 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.635 local terms energy: -108.402355 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 10.421 (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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -597.258436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638883 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.000 local terms energy: -167.441363 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -581.917027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.917027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088120 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.001 local terms energy: -151.998823 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -577.334507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532306 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.000 local terms energy: -155.277365 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -580.780125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206711 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.003 local terms energy: -161.904201 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -537.143655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.143655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609870 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -145.446 Base-Backbone interact. energy: 3.342 local terms energy: -142.780053 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -548.254317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.254317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581660 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.048 local terms energy: -146.609460 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -518.528531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.750435 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -148.893 Base-Backbone interact. energy: -1.012 local terms energy: -126.163343 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -491.567554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.567554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.214495 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -127.949 Base-Backbone interact. energy: 1.792 local terms energy: -123.846662 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -37.825 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -458.397165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.397165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.979257 (E_RNA) where: Base-Base interactions energy: -350.499 where: short stacking energy: -127.189 Base-Backbone interact. energy: 1.119 local terms energy: -111.599385 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -33.957 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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -352.910044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.910044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.519529 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.812 local terms energy: -107.000367 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 16.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -598.908195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.240629 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -174.653 Base-Backbone interact. energy: -0.001 local terms energy: -164.824947 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -586.594620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.930398 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.002 local terms energy: -153.234894 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -575.994114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207056 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.000 local terms energy: -156.034170 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -537.723808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.723808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.585894 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -141.143 Base-Backbone interact. energy: -1.082 local terms energy: -140.310275 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -40.542 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -571.057433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577979 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.001 local terms energy: -157.095180 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -554.438595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.438595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729171 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.012 local terms energy: -138.366873 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -509.132787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.132787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.241537 (E_RNA) where: Base-Base interactions energy: -377.127 where: short stacking energy: -133.401 Base-Backbone interact. energy: 0.982 local terms energy: -133.096436 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -487.479952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.479952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.391860 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -131.536 Base-Backbone interact. energy: 1.178 local terms energy: -126.456952 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -491.722501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.722501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.973232 (E_RNA) where: Base-Base interactions energy: -365.902 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.202 local terms energy: -128.868788 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -40.449 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -358.960576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.472931 (E_RNA) where: Base-Base interactions energy: -264.596 where: short stacking energy: -89.620 Base-Backbone interact. energy: -0.704 local terms energy: -111.172385 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 17.512 (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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -591.709706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107870 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.003 local terms energy: -167.713911 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.347 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -586.223119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385628 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.002 local terms energy: -160.979567 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.172 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: 346 Temperature: 1.000000 Total energy: -579.242671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.242671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.818299 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.007 local terms energy: -156.118133 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.419 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -532.544461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.544461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.966245 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.284 local terms energy: -136.450478 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -41.591 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -568.213605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.593399 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.003 local terms energy: -143.561474 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -551.448502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786945 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.007 local terms energy: -139.540946 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -520.493599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.493599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623686 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.521 local terms energy: -133.991088 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -38.668 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -482.981846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.981846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.956083 (E_RNA) where: Base-Base interactions energy: -351.042 where: short stacking energy: -131.840 Base-Backbone interact. energy: 1.208 local terms energy: -135.122752 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.773 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -480.739815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.739815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.725491 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -127.631 Base-Backbone interact. energy: 6.248 local terms energy: -129.363927 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -39.642 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -351.608702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.608702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289796 (E_RNA) where: Base-Base interactions energy: -271.390 where: short stacking energy: -94.328 Base-Backbone interact. energy: 1.215 local terms energy: -91.138940 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 9.681 (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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -590.536425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.536425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013865 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.007 local terms energy: -164.428096 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -589.140901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.140901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.479715 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -157.709325 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -586.493632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684337 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.003 local terms energy: -155.117983 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -580.145636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.145636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.033867 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.004 local terms energy: -159.972929 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.205 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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -537.053683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.053683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.395602 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -135.361 Base-Backbone interact. energy: 0.429 local terms energy: -145.884223 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -38.758 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -527.555995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.319575 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.160 local terms energy: -140.546278 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -543.703792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.869955 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.008 local terms energy: -135.579374 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -485.336887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.336887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.596224 (E_RNA) where: Base-Base interactions energy: -355.936 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.754 local terms energy: -129.905650 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -476.017031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.017031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.730797 (E_RNA) where: Base-Base interactions energy: -359.402 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.338 local terms energy: -118.990599 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -342.374837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.374837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.470886 (E_RNA) where: Base-Base interactions energy: -246.566 where: short stacking energy: -86.066 Base-Backbone interact. energy: -1.358 local terms energy: -108.765486 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -594.160704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.160704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259975 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.001 local terms energy: -162.283422 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -586.862341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146526 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.042 local terms energy: -161.833259 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -573.664593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984376 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.087 local terms energy: -156.141063 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -571.819935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186969 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.051 local terms energy: -152.271547 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -528.030903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.030903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338831 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.569 local terms energy: -137.756575 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -40.644 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -508.322620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.322620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.193013 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -141.635 Base-Backbone interact. energy: -1.148 local terms energy: -144.450190 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -555.644944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.644944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676455 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.001 local terms energy: -143.851653 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -491.794485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.392896 (E_RNA) where: Base-Base interactions energy: -367.325 where: short stacking energy: -133.219 Base-Backbone interact. energy: 0.917 local terms energy: -125.984921 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -481.017108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.017108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.770894 (E_RNA) where: Base-Base interactions energy: -349.680 where: short stacking energy: -129.492 Base-Backbone interact. energy: -1.616 local terms energy: -132.474119 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -354.200045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.200045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.649891 (E_RNA) where: Base-Base interactions energy: -261.370 where: short stacking energy: -91.530 Base-Backbone interact. energy: 0.013 local terms energy: -109.292633 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 16.450 (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: 349 Temperature: 0.900000 Total energy: -595.057904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244533 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.127 local terms energy: -166.756438 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -593.353087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.353087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.710886 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.001 local terms energy: -165.984303 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -574.571753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813671 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.002 local terms energy: -156.082017 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -574.700977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.700977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.026483 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.002 local terms energy: -154.119996 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -526.712486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.712486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.856047 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.744 local terms energy: -138.260488 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -559.520477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.843707 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.002 local terms energy: -150.725636 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -489.059187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.111538 (E_RNA) where: Base-Base interactions energy: -369.786 where: short stacking energy: -134.488 Base-Backbone interact. energy: -1.622 local terms energy: -118.703203 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.161 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -498.465442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.465442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.635279 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -139.380 Base-Backbone interact. energy: 3.815 local terms energy: -135.426177 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -469.213908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.213908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933479 (E_RNA) where: Base-Base interactions energy: -346.155 where: short stacking energy: -130.398 Base-Backbone interact. energy: 1.404 local terms energy: -125.181910 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -38.772 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: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -355.017147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.017147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.055649 (E_RNA) where: Base-Base interactions energy: -265.044 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.733 local terms energy: -105.717071 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 13.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -593.811023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008558 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -169.217071 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -592.034580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754049 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.164 local terms energy: -163.581446 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -583.898029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.112352 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.414 local terms energy: -162.751209 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -575.281131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.281131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566887 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.002 local terms energy: -159.725744 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -561.175822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518531 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.125 local terms energy: -150.172146 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -512.336106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.537898 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.633 local terms energy: -130.435790 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -515.841641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.841641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.523102 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -141.246 Base-Backbone interact. energy: 1.665 local terms energy: -138.261247 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -505.558673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.558673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.430159 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.263 local terms energy: -129.110716 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.871 (S_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: 350 Temperature: 1.300000 Total energy: -468.777119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.296276 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -129.006 Base-Backbone interact. energy: 6.253 local terms energy: -113.147551 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -343.068472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.068472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.333119 (E_RNA) where: Base-Base interactions energy: -250.130 where: short stacking energy: -93.256 Base-Backbone interact. energy: -1.809 local terms energy: -109.999099 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 16.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -592.975570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409784 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.001 local terms energy: -169.347942 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -584.151129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341875 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.001 local terms energy: -159.813259 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -51.403 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -583.381514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723868 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.280 local terms energy: -165.264404 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -578.663550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832405 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.004 local terms energy: -161.063224 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -562.435688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920332 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.001 local terms energy: -147.064349 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -530.117627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.117627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727886 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.670 local terms energy: -131.387269 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.713 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -497.764752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.764752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.032531 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -134.370 Base-Backbone interact. energy: 1.042 local terms energy: -119.289314 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 2.268 (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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -485.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392758 (E_RNA) where: Base-Base interactions energy: -365.474 where: short stacking energy: -130.698 Base-Backbone interact. energy: 3.035 local terms energy: -123.953574 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -476.506701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.506701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.231145 (E_RNA) where: Base-Base interactions energy: -357.034 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.724 local terms energy: -124.473343 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -372.577529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.577529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.659717 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -96.440 Base-Backbone interact. energy: -0.700 local terms energy: -112.029948 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -596.400938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534285 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.041 local terms energy: -168.911080 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -583.340343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639617 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.002 local terms energy: -160.576014 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -583.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.527269 (E_RNA) where: Base-Base interactions energy: -422.519 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.187 local terms energy: -162.928994 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -564.090000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441883 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.291 local terms energy: -137.522299 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.024 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -572.195710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.195710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808657 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.014 local terms energy: -159.930245 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -528.323258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.323258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.720699 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -148.605 Base-Backbone interact. energy: 4.785 local terms energy: -138.586644 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -500.995136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.995136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.454488 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -133.668 Base-Backbone interact. energy: 0.442 local terms energy: -130.729255 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -488.072419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.072419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.121601 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.419 local terms energy: -130.559318 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -486.224988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.224988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.894620 (E_RNA) where: Base-Base interactions energy: -346.043 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.397 local terms energy: -141.455049 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -357.396935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.396935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.363042 (E_RNA) where: Base-Base interactions energy: -256.249 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.179 local terms energy: -111.934984 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -592.402995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.819340 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.001 local terms energy: -163.402700 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.152 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: 353 Temperature: 0.950000 Total energy: -591.585655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.585655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.800247 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.001 local terms energy: -161.438747 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.098 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.437277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526707 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.001 local terms energy: -168.826627 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -569.669171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064798 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.007 local terms energy: -157.588509 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.255 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -568.070387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424117 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.003 local terms energy: -146.128627 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.354 (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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -500.526712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.109489 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -126.431 Base-Backbone interact. energy: 0.148 local terms energy: -139.818203 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -496.991298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305186 (E_RNA) where: Base-Base interactions energy: -366.933 where: short stacking energy: -132.871 Base-Backbone interact. energy: -2.706 local terms energy: -129.666217 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -37.540 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: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -466.330509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.330509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.968272 (E_RNA) where: Base-Base interactions energy: -350.690 where: short stacking energy: -121.412 Base-Backbone interact. energy: -1.958 local terms energy: -117.320464 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -476.274344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.274344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.739882 (E_RNA) where: Base-Base interactions energy: -355.725 where: short stacking energy: -128.221 Base-Backbone interact. energy: 1.898 local terms energy: -123.912386 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -332.131333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.118204 (E_RNA) where: Base-Base interactions energy: -252.159 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.852 local terms energy: -91.107046 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 11.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -585.437488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633340 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.002 local terms energy: -158.205141 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -584.053294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.053294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576712 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.001 local terms energy: -163.329146 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -578.204055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327025 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.002 local terms energy: -150.824824 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -566.416125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053831 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.001 local terms energy: -145.709232 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -47.960 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -571.027600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.027600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296812 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.002 local terms energy: -161.056952 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -497.994756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.994756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.591053 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -134.422 Base-Backbone interact. energy: 0.056 local terms energy: -132.006425 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -475.759869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.759869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.413083 (E_RNA) where: Base-Base interactions energy: -356.755 where: short stacking energy: -135.290 Base-Backbone interact. energy: -1.181 local terms energy: -121.477381 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -473.429141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.429141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.590369 (E_RNA) where: Base-Base interactions energy: -354.731 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.179 local terms energy: -121.679952 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -478.215082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.215082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.061792 (E_RNA) where: Base-Base interactions energy: -354.119 where: short stacking energy: -123.431 Base-Backbone interact. energy: -0.152 local terms energy: -124.790788 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -350.085390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.085390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.989457 (E_RNA) where: Base-Base interactions energy: -267.268 where: short stacking energy: -80.925 Base-Backbone interact. energy: 1.022 local terms energy: -94.202987 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -592.315608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.315608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384140 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.003 local terms energy: -161.799267 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -587.030175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383129 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.001 local terms energy: -163.661528 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -582.937307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.937307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183499 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.016 local terms energy: -152.165798 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -577.094509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.094509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311117 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.001 local terms energy: -158.671932 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -572.129530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345592 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.034 local terms energy: -149.403443 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.161 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -506.788453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.529161 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -131.814 Base-Backbone interact. energy: 0.425 local terms energy: -139.525647 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -507.872758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.313641 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -130.669 Base-Backbone interact. energy: 3.228 local terms energy: -143.134987 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -495.543594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.543594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.341279 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -134.070 Base-Backbone interact. energy: -1.984 local terms energy: -123.932338 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -467.437915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.437915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.780740 (E_RNA) where: Base-Base interactions energy: -344.689 where: short stacking energy: -128.360 Base-Backbone interact. energy: 0.608 local terms energy: -129.699511 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -342.685987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.685987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.436868 (E_RNA) where: Base-Base interactions energy: -259.102 where: short stacking energy: -95.075 Base-Backbone interact. energy: 2.052 local terms energy: -95.206541 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -586.789197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905542 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.854 local terms energy: -162.129505 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -582.077874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393779 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.011 local terms energy: -162.135682 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -585.425423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.425423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668076 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.527 local terms energy: -161.518886 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -586.249331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564649 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -155.168489 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -578.487662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656593 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.002 local terms energy: -157.204271 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -501.341367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.352997 (E_RNA) where: Base-Base interactions energy: -362.012 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.480 local terms energy: -140.861529 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -35.509 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -492.899787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.716526 (E_RNA) where: Base-Base interactions energy: -362.474 where: short stacking energy: -126.336 Base-Backbone interact. energy: 1.533 local terms energy: -132.776161 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -37.444 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -492.861557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.861557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677643 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.529 local terms energy: -111.340214 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -477.912443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.912443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.858469 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -132.348 Base-Backbone interact. energy: -0.349 local terms energy: -123.813203 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -326.372564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.550534 (E_RNA) where: Base-Base interactions energy: -240.231 where: short stacking energy: -86.511 Base-Backbone interact. energy: 4.141 local terms energy: -105.460794 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 15.178 (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: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -592.401681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740270 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.001 local terms energy: -157.557911 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -587.937638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217165 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.001 local terms energy: -160.642612 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -51.562 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -594.149670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296188 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.004 local terms energy: -165.280153 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -562.947537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145267 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.165 local terms energy: -149.263348 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -568.424338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.424338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542505 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.290 local terms energy: -147.853423 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -512.670710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.670710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.622708 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -138.780 Base-Backbone interact. energy: 2.126 local terms energy: -138.635152 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -41.082 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -494.869878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.613587 (E_RNA) where: Base-Base interactions energy: -357.178 where: short stacking energy: -128.581 Base-Backbone interact. energy: 1.014 local terms energy: -139.449006 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.427 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: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -498.673437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.673437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.395747 (E_RNA) where: Base-Base interactions energy: -361.500 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.891 local terms energy: -139.004205 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -494.899751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.899751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.732025 (E_RNA) where: Base-Base interactions energy: -360.305 where: short stacking energy: -133.408 Base-Backbone interact. energy: 0.530 local terms energy: -135.956651 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -303.742010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.742010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.878530 (E_RNA) where: Base-Base interactions energy: -212.615 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.695 local terms energy: -105.568450 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 15.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -601.231035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.414336 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -172.868 Base-Backbone interact. energy: -0.005 local terms energy: -161.102971 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -591.895519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.095020 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.001 local terms energy: -154.940998 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.066309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.423898 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.122 local terms energy: -157.901563 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.863 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -566.493340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012292 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -154.898 Base-Backbone interact. energy: 0.198 local terms energy: -157.936679 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -568.000377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.000377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.185960 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.008 local terms energy: -151.509918 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -517.511723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.511723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.840519 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -137.880 Base-Backbone interact. energy: 2.579 local terms energy: -133.349751 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -499.136287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.136287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.708690 (E_RNA) where: Base-Base interactions energy: -363.031 where: short stacking energy: -122.553 Base-Backbone interact. energy: 1.024 local terms energy: -137.702552 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -497.315364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.315364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.630200 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -143.052 Base-Backbone interact. energy: 2.481 local terms energy: -120.713628 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -491.058610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.058610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.899044 (E_RNA) where: Base-Base interactions energy: -373.514 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.453 local terms energy: -117.932083 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -264.740291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.740291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.731191 (E_RNA) where: Base-Base interactions energy: -196.859 where: short stacking energy: -60.117 Base-Backbone interact. energy: -0.789 local terms energy: -77.083867 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -0.238 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -597.870422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.870422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.061193 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.022 local terms energy: -168.824758 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.015 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -583.816830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.186267 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.001 local terms energy: -154.347604 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -574.825202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.825202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.162616 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.002 local terms energy: -158.669155 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -575.117135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436017 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.492 local terms energy: -159.593312 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -558.915294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256707 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.587 local terms energy: -148.503502 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.145 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: 359 Temperature: 1.150000 Total energy: -506.324478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.324478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.822207 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -132.600 Base-Backbone interact. energy: -0.750 local terms energy: -140.634527 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 3.498 (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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -500.795111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.008176 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -136.397 Base-Backbone interact. energy: 1.021 local terms energy: -131.317850 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -498.418484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.418484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.883496 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -134.056 Base-Backbone interact. energy: 1.869 local terms energy: -138.673758 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -480.879862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.879862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.001529 (E_RNA) where: Base-Base interactions energy: -360.499 where: short stacking energy: -125.942 Base-Backbone interact. energy: 1.075 local terms energy: -122.576745 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -37.063 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -262.883014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.883014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.979781 (E_RNA) where: Base-Base interactions energy: -190.621 where: short stacking energy: -60.321 Base-Backbone interact. energy: -0.811 local terms energy: -92.547632 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 21.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -598.090097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269851 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.002 local terms energy: -165.367511 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -579.748690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301989 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.009 local terms energy: -157.616967 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -581.392758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680774 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.001 local terms energy: -162.120637 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -578.031211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259360 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.020 local terms energy: -153.849489 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.059 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -562.033391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.033391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309237 (E_RNA) where: Base-Base interactions energy: -410.322 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.009 local terms energy: -151.978077 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -516.573426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.573426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.565263 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -132.863 Base-Backbone interact. energy: 0.440 local terms energy: -148.311605 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -509.922813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.922813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671335 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -136.211 Base-Backbone interact. energy: 0.100 local terms energy: -139.878637 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -488.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756542 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -141.300 Base-Backbone interact. energy: 1.393 local terms energy: -114.168110 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -485.543643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431999 (E_RNA) where: Base-Base interactions energy: -366.376 where: short stacking energy: -135.301 Base-Backbone interact. energy: -2.123 local terms energy: -120.932304 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -248.121083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.121083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.976155 (E_RNA) where: Base-Base interactions energy: -156.989 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.411 local terms energy: -110.575624 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 19.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -594.931154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.047725 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.001 local terms energy: -170.786927 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -591.636132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.636132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779203 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.336 local terms energy: -159.033414 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.683 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -571.142067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.142067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353445 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.002 local terms energy: -144.170717 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -582.653455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.653455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052553 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.003 local terms energy: -161.454555 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -565.801274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102540 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.012 local terms energy: -146.493944 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -507.517437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.517437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079723 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -134.477 Base-Backbone interact. energy: 0.821 local terms energy: -141.092213 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -510.972713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.972713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.652307 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -142.147 Base-Backbone interact. energy: 1.787 local terms energy: -135.094291 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.749 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -499.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.890659 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -134.780 Base-Backbone interact. energy: 0.208 local terms energy: -133.582198 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.383 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -485.695133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.695133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.968467 (E_RNA) where: Base-Base interactions energy: -364.184 where: short stacking energy: -133.701 Base-Backbone interact. energy: 1.009 local terms energy: -122.793121 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -38.678 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: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -272.701301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.701301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.181423 (E_RNA) where: Base-Base interactions energy: -203.563 where: short stacking energy: -65.845 Base-Backbone interact. energy: 6.135 local terms energy: -93.753117 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 18.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -594.309913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446187 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.856 local terms energy: -165.911209 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.336 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -593.115344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436377 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.001 local terms energy: -161.622456 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -52.292 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -572.064180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.064180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670882 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.184 local terms energy: -157.908186 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.070 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -565.464178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.464178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.748482 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.001 local terms energy: -152.206309 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -567.058150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.058150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212152 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.002 local terms energy: -147.424364 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -506.541343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.541343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942188 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -132.343 Base-Backbone interact. energy: 1.512 local terms energy: -139.448878 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.742 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -508.530031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.530031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284297 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -131.754 Base-Backbone interact. energy: 1.812 local terms energy: -138.899498 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -494.415131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.415131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144425 (E_RNA) where: Base-Base interactions energy: -374.584 where: short stacking energy: -138.007 Base-Backbone interact. energy: 1.992 local terms energy: -124.552870 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 2.729 (S_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: 362 Temperature: 1.300000 Total energy: -489.111419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.111419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.412874 (E_RNA) where: Base-Base interactions energy: -364.225 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.242 local terms energy: -124.945379 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -38.496 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: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -315.094344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.094344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.519360 (E_RNA) where: Base-Base interactions energy: -237.121 where: short stacking energy: -89.092 Base-Backbone interact. energy: -0.634 local terms energy: -88.969899 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 11.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -594.551524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880901 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.009 local terms energy: -161.228967 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -592.363445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739349 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.008 local terms energy: -164.727157 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -52.729 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -581.747095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163905 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.130 local terms energy: -159.570243 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -582.120705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.320005 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.010 local terms energy: -161.984822 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -569.395145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.791356 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.005 local terms energy: -153.316438 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -501.560489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.560489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.960371 (E_RNA) where: Base-Base interactions energy: -372.620 where: short stacking energy: -134.531 Base-Backbone interact. energy: 11.191 local terms energy: -140.530517 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -497.905794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.905794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606494 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -135.165 Base-Backbone interact. energy: -2.675 local terms energy: -127.193092 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -37.751 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: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -507.636695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.636695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.429830 (E_RNA) where: Base-Base interactions energy: -376.015 where: short stacking energy: -133.095 Base-Backbone interact. energy: 1.502 local terms energy: -133.916796 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -453.791585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.791585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.808481 (E_RNA) where: Base-Base interactions energy: -343.036 where: short stacking energy: -124.931 Base-Backbone interact. energy: 1.842 local terms energy: -113.614900 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -362.997236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.997236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.522925 (E_RNA) where: Base-Base interactions energy: -271.966 where: short stacking energy: -110.075 Base-Backbone interact. energy: -0.614 local terms energy: -99.943482 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -587.487558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.487558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753781 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.952 local terms energy: -164.762332 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -586.488856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603779 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.335 local terms energy: -162.557889 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.131 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -583.942030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142816 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.044 local terms energy: -162.306975 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -579.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136462 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.001 local terms energy: -163.378622 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -564.539613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825328 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.004 local terms energy: -150.496075 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -507.698453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.698453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588585 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -142.956 Base-Backbone interact. energy: 1.022 local terms energy: -140.706743 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -39.972 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: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -517.889922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.889922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.483092 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -134.602 Base-Backbone interact. energy: -1.429 local terms energy: -144.221859 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.175 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -500.885926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.885926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.467308 (E_RNA) where: Base-Base interactions energy: -381.446 where: short stacking energy: -143.434 Base-Backbone interact. energy: -1.496 local terms energy: -118.525868 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -456.745934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.745934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.535994 (E_RNA) where: Base-Base interactions energy: -334.058 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.503 local terms energy: -126.975076 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -34.729 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -375.726828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.726828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.892782 (E_RNA) where: Base-Base interactions energy: -279.871 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.593 local terms energy: -101.696058 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -593.305701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519337 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.006 local terms energy: -166.084483 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -50.210 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: 365 Temperature: 0.950000 Total energy: -584.803653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061886 (E_RNA) where: Base-Base interactions energy: -421.019 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.004 local terms energy: -164.039423 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.108 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -589.265607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.398517 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.005 local terms energy: -164.214685 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.109 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -578.958394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.192347 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.587 local terms energy: -155.473625 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -562.011667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205446 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.000 local terms energy: -149.332765 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -525.084989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.084989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.484477 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -142.348 Base-Backbone interact. energy: 1.686 local terms energy: -144.802196 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -40.721 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: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -505.224730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.731579 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -138.097 Base-Backbone interact. energy: 1.139 local terms energy: -128.879470 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -35.625 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -512.207467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.207467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.565523 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -140.766 Base-Backbone interact. energy: 0.097 local terms energy: -128.402927 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -482.148649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.148649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.997618 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -133.172 Base-Backbone interact. energy: -0.185 local terms energy: -129.164920 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -36.284 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: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -379.624666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.624666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.534231 (E_RNA) where: Base-Base interactions energy: -289.846 where: short stacking energy: -108.125 Base-Backbone interact. energy: 2.398 local terms energy: -98.086415 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -24.306 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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -582.545782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.697847 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.004 local terms energy: -158.439721 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.811 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -579.956037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.231901 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -153.809 Base-Backbone interact. energy: 0.422 local terms energy: -167.494936 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -578.431155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.431155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799482 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -148.965207 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -573.737726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894419 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.576 local terms energy: -144.632618 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -552.373244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.168835 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -149.573 Base-Backbone interact. energy: -1.080 local terms energy: -152.597780 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -517.177443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.177443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.534677 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -142.257 Base-Backbone interact. energy: -2.276 local terms energy: -136.456925 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -493.634121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.634121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.514192 (E_RNA) where: Base-Base interactions energy: -359.722 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.883 local terms energy: -135.908410 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 2.880 (S_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: 366 Temperature: 1.250000 Total energy: -495.032000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.032000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.289084 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.776 local terms energy: -126.264624 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -484.451663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.451663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.429967 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -129.205 Base-Backbone interact. energy: 0.429 local terms energy: -133.282942 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -398.359836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.359836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.625021 (E_RNA) where: Base-Base interactions energy: -303.717 where: short stacking energy: -109.286 Base-Backbone interact. energy: 0.834 local terms energy: -96.741964 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -590.097341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.097341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723551 (E_RNA) where: Base-Base interactions energy: -421.458 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.055 local terms energy: -169.210834 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.594 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: 367 Temperature: 0.950000 Total energy: -592.845762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145261 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.000 local terms energy: -169.219386 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -581.395167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.395167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517222 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.004 local terms energy: -167.021601 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -582.303954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.633386 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.004 local terms energy: -161.162145 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -565.473762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765758 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.158 local terms energy: -153.793994 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -525.092804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.092804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.810014 (E_RNA) where: Base-Base interactions energy: -384.762 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.295 local terms energy: -140.752757 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -41.560 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -515.653726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.130792 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.124 local terms energy: -133.966748 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -470.122274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.122274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.220037 (E_RNA) where: Base-Base interactions energy: -343.099 where: short stacking energy: -120.242 Base-Backbone interact. energy: 1.212 local terms energy: -130.332834 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -482.210486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.210486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.993728 (E_RNA) where: Base-Base interactions energy: -349.277 where: short stacking energy: -130.953 Base-Backbone interact. energy: -1.793 local terms energy: -133.923741 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -379.891887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.891887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.061228 (E_RNA) where: Base-Base interactions energy: -285.827 where: short stacking energy: -94.148 Base-Backbone interact. energy: 0.562 local terms energy: -97.796770 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 3.169 (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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -593.717136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971699 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.157 local terms energy: -169.362146 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -585.412581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.412581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617294 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.001 local terms energy: -154.479927 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -579.403661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.560290 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.576 local terms energy: -149.885111 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -561.439754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585405 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.001 local terms energy: -154.458751 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -572.826857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363372 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.043 local terms energy: -148.366184 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -532.470638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.470638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.654980 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -149.764 Base-Backbone interact. energy: 1.699 local terms energy: -134.129733 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -506.635919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.635919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512548 (E_RNA) where: Base-Base interactions energy: -375.050 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.742 local terms energy: -132.325907 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -469.078944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.078944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.571032 (E_RNA) where: Base-Base interactions energy: -346.167 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.696 local terms energy: -123.708017 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -31.984 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -491.654557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.654557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.805114 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.159 local terms energy: -123.910426 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -36.275 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -370.554335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.554335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.900157 (E_RNA) where: Base-Base interactions energy: -279.126 where: short stacking energy: -102.344 Base-Backbone interact. energy: -0.687 local terms energy: -100.087172 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -592.920229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034574 (E_RNA) where: Base-Base interactions energy: -425.710 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.011 local terms energy: -167.313581 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -578.920916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389976 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.003 local terms energy: -157.923929 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -576.668372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087468 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.122 local terms energy: -157.444807 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -551.685560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.685560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851992 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.002 local terms energy: -140.585308 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -566.064657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.064657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.403569 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.002 local terms energy: -151.557657 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -514.609119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840930 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -140.843 Base-Backbone interact. energy: 1.766 local terms energy: -123.328451 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -518.701998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.701998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.430613 (E_RNA) where: Base-Base interactions energy: -383.312 where: short stacking energy: -145.245 Base-Backbone interact. energy: -1.328 local terms energy: -134.790518 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -487.595105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.595105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.719032 (E_RNA) where: Base-Base interactions energy: -355.964 where: short stacking energy: -125.944 Base-Backbone interact. energy: 0.927 local terms energy: -136.681718 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 4.124 (S_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: 369 Temperature: 1.300000 Total energy: -486.367021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.367021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.855038 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -133.320 Base-Backbone interact. energy: -1.839 local terms energy: -139.102500 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -331.464898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.464898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.962401 (E_RNA) where: Base-Base interactions energy: -247.165 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.309 local terms energy: -95.491076 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -596.113257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273232 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.413 local terms energy: -159.957634 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -588.428220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687333 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.047 local terms energy: -159.183388 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -568.523416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022338 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -151.826 Base-Backbone interact. energy: 0.175 local terms energy: -155.110595 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -572.297171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.297171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.545098 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.001 local terms energy: -147.985765 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -559.786972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652141 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.044 local terms energy: -139.714076 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -523.235102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.235102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.227904 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -147.563 Base-Backbone interact. energy: 0.769 local terms energy: -135.390485 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -514.817617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.817617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074068 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -142.772 Base-Backbone interact. energy: 1.428 local terms energy: -135.737801 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -39.997 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -495.896005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.896005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.358448 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.731 local terms energy: -124.061847 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -40.230 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -457.478297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.478297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.985625 (E_RNA) where: Base-Base interactions energy: -338.308 where: short stacking energy: -124.307 Base-Backbone interact. energy: 0.803 local terms energy: -122.830465 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -321.379961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.379961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.002550 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -91.011 Base-Backbone interact. energy: 5.891 local terms energy: -83.730226 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 8.623 (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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -596.028851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150696 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.001 local terms energy: -160.765548 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -587.486445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.486445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589256 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.001 local terms energy: -160.514634 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.939 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: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -571.401124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.401124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626095 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.644 local terms energy: -152.649722 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -570.617092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.799069 (E_RNA) where: Base-Base interactions energy: -426.864 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -143.933931 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -570.685282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889779 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.157 local terms energy: -149.625925 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -534.258832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.258832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087279 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -147.288 Base-Backbone interact. energy: 0.820 local terms energy: -150.390935 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -39.116 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -521.005995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.005995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.343000 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -138.127 Base-Backbone interact. energy: 3.251 local terms energy: -144.094173 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -40.057 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -501.175985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.175985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.034780 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -138.307 Base-Backbone interact. energy: 1.735 local terms energy: -133.774738 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -440.095655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.095655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.912105 (E_RNA) where: Base-Base interactions energy: -329.890 where: short stacking energy: -119.393 Base-Backbone interact. energy: 4.838 local terms energy: -120.860965 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -360.414591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.414591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.673685 (E_RNA) where: Base-Base interactions energy: -264.379 where: short stacking energy: -87.791 Base-Backbone interact. energy: 1.407 local terms energy: -103.702217 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -594.137200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519189 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.007 local terms energy: -169.316942 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -591.073793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358369 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.126 local terms energy: -168.729831 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -573.907747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398950 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.001 local terms energy: -160.142132 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -567.493208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.891036 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.002 local terms energy: -146.092728 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -540.653539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.111592 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -145.400 Base-Backbone interact. energy: 2.449 local terms energy: -156.477238 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.006078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713374 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.001 local terms energy: -146.327543 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -48.536 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -520.025999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.025999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.285495 (E_RNA) where: Base-Base interactions energy: -376.218 where: short stacking energy: -130.485 Base-Backbone interact. energy: 2.722 local terms energy: -146.789218 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -38.766 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -493.626307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.626307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.138003 (E_RNA) where: Base-Base interactions energy: -362.355 where: short stacking energy: -141.460 Base-Backbone interact. energy: 1.940 local terms energy: -134.722701 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 1.512 (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: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -451.180771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.180771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.434630 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -129.415 Base-Backbone interact. energy: 0.507 local terms energy: -126.216525 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -379.963010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.191945 (E_RNA) where: Base-Base interactions energy: -276.484 where: short stacking energy: -101.694 Base-Backbone interact. energy: 0.131 local terms energy: -114.838577 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 11.229 (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: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -592.017419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.017419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.257054 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.042 local terms energy: -164.678686 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -584.940570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252739 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.006 local terms energy: -156.062348 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.336 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -574.388115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.703576 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.041 local terms energy: -154.948518 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.670 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -574.841217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178527 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.001 local terms energy: -160.133617 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -528.159629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.159629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.497390 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -138.770 Base-Backbone interact. energy: 2.536 local terms energy: -148.891951 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -554.753632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.753632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.455957 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.001 local terms energy: -152.551228 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -46.563 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -515.891638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692744 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -137.853 Base-Backbone interact. energy: 3.092 local terms energy: -140.314058 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 2.801 (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: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -503.310345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.310345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674094 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -133.584 Base-Backbone interact. energy: -0.439 local terms energy: -125.542716 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -457.553577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.553577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997150 (E_RNA) where: Base-Base interactions energy: -333.164 where: short stacking energy: -120.800 Base-Backbone interact. energy: -0.794 local terms energy: -126.326621 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -373.433563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.433563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353932 (E_RNA) where: Base-Base interactions energy: -273.514 where: short stacking energy: -91.400 Base-Backbone interact. energy: 0.008 local terms energy: -102.848138 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -588.682075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945645 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -161.578118 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.296 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -589.404600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.404600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709299 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.002 local terms energy: -164.299485 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -586.782513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001355 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.010 local terms energy: -162.462451 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -557.531077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.531077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788055 (E_RNA) where: Base-Base interactions energy: -404.567 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.042 local terms energy: -153.178902 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -573.214645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844983 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -153.704782 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -520.749112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.749112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218682 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.536 local terms energy: -145.060492 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -42.986 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -504.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.682202 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -139.176 Base-Backbone interact. energy: 2.147 local terms energy: -126.888599 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -40.802 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -506.369242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.369242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449982 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -139.020 Base-Backbone interact. energy: 1.716 local terms energy: -135.706400 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.893 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -462.910828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.910828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.076921 (E_RNA) where: Base-Base interactions energy: -356.255 where: short stacking energy: -120.175 Base-Backbone interact. energy: 0.541 local terms energy: -111.362400 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -417.751935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.751935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.773542 (E_RNA) where: Base-Base interactions energy: -312.865 where: short stacking energy: -111.288 Base-Backbone interact. energy: -0.022 local terms energy: -112.885953 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -588.264684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.949525 (E_RNA) where: Base-Base interactions energy: -430.956 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.002 local terms energy: -157.991389 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -585.504260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929385 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.004 local terms energy: -153.558938 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -582.427451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925389 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.629 local terms energy: -160.687027 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.534 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.139565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.139565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766551 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.001 local terms energy: -158.688104 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -556.661204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014791 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.001 local terms energy: -149.857829 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -48.003 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -519.449844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.449844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.892551 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -144.619 Base-Backbone interact. energy: 2.018 local terms energy: -136.649022 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -511.634255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871948 (E_RNA) where: Base-Base interactions energy: -367.329 where: short stacking energy: -135.900 Base-Backbone interact. energy: 1.526 local terms energy: -147.069105 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -529.508564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.508564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.278421 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -146.167 Base-Backbone interact. energy: 3.452 local terms energy: -141.974403 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -39.145 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -481.601562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.601562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.626581 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.206 local terms energy: -125.711540 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -476.264409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.264409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.694582 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -128.763 Base-Backbone interact. energy: 3.378 local terms energy: -126.374232 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -591.881408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017868 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.016 local terms energy: -161.167286 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -50.992 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -584.524919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818245 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -159.621825 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -578.272714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.501968 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.004 local terms energy: -156.683154 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -581.267543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.267543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406137 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.001 local terms energy: -159.242042 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -571.300688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.959238 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.006 local terms energy: -160.053824 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -524.002018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210974 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -139.752 Base-Backbone interact. energy: 1.037 local terms energy: -138.265231 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -510.742468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.742468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.109031 (E_RNA) where: Base-Base interactions energy: -370.357 where: short stacking energy: -136.157 Base-Backbone interact. energy: 0.420 local terms energy: -141.171627 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -499.798253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.260157 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -140.042 Base-Backbone interact. energy: 4.331 local terms energy: -123.136029 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -40.916 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -482.799697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.799697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821494 (E_RNA) where: Base-Base interactions energy: -354.682 where: short stacking energy: -130.711 Base-Backbone interact. energy: 1.077 local terms energy: -130.217350 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -458.085952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.085952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.548654 (E_RNA) where: Base-Base interactions energy: -347.015 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.348 local terms energy: -112.717204 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -608.922588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.922588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.976287 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.005 local terms energy: -167.695702 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.662 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -586.198978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.527489 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.015 local terms energy: -153.714709 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.477 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -578.688346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.688346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847992 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.004 local terms energy: -147.810896 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -581.917608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.917608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100654 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.005 local terms energy: -157.292343 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.081389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.081389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728331 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.044 local terms energy: -150.410553 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -527.333964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.333964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.145993 (E_RNA) where: Base-Base interactions energy: -379.157 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.574 local terms energy: -148.414843 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -40.607 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: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -517.271903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.271903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.564368 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -141.302 Base-Backbone interact. energy: 0.903 local terms energy: -138.064496 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -481.225215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.225215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.368588 (E_RNA) where: Base-Base interactions energy: -360.063 where: short stacking energy: -129.736 Base-Backbone interact. energy: 6.869 local terms energy: -131.173875 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -35.743 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -496.104165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.104165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.671501 (E_RNA) where: Base-Base interactions energy: -371.259 where: short stacking energy: -139.603 Base-Backbone interact. energy: 0.406 local terms energy: -129.818405 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -472.269239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.269239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.187176 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.364 local terms energy: -124.786334 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -34.452 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -589.693847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896861 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.001 local terms energy: -165.973937 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -588.918642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227152 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.002 local terms energy: -162.362563 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -576.751385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.751385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941818 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.006 local terms energy: -155.358405 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -580.135820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434632 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.003 local terms energy: -156.126698 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -564.253801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.253801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506941 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.282 local terms energy: -145.190567 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -511.740682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.740682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.218473 (E_RNA) where: Base-Base interactions energy: -373.495 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.120 local terms energy: -138.603543 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -498.489016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.489016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.492130 (E_RNA) where: Base-Base interactions energy: -367.695 where: short stacking energy: -136.390 Base-Backbone interact. energy: 1.427 local terms energy: -135.224249 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -38.486 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: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -513.191982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.030568 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -143.241 Base-Backbone interact. energy: 1.693 local terms energy: -133.348373 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -41.488 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -472.100491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.100491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.342060 (E_RNA) where: Base-Base interactions energy: -349.213 where: short stacking energy: -127.870 Base-Backbone interact. energy: 1.302 local terms energy: -126.431694 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -39.316 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: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -464.115242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.953572 (E_RNA) where: Base-Base interactions energy: -339.077 where: short stacking energy: -125.816 Base-Backbone interact. energy: 2.438 local terms energy: -132.314753 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -594.246426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410986 (E_RNA) where: Base-Base interactions energy: -428.114 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.001 local terms energy: -166.295469 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -585.617362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091058 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.289 local terms energy: -160.873128 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -50.057 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -580.868078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097216 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.001 local terms energy: -160.096582 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -572.854397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.174856 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.035 local terms energy: -155.110352 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -569.075095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476120 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.002 local terms energy: -144.454272 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -509.225400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.225400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722013 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -142.890 Base-Backbone interact. energy: 1.541 local terms energy: -135.617628 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -506.951207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.951207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.444337 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.469 local terms energy: -143.681672 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -37.292 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: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -513.713333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.713333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.584644 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.871 local terms energy: -149.171995 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 3.871 (S_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: -484.180495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.180495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.147544 (E_RNA) where: Base-Base interactions energy: -349.945 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.922 local terms energy: -136.280244 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -474.778537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.778537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.949935 (E_RNA) where: Base-Base interactions energy: -369.211 where: short stacking energy: -134.636 Base-Backbone interact. energy: -0.339 local terms energy: -109.134300 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -597.938413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.938413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090801 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.001 local terms energy: -164.404380 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.157 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -583.288191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786364 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.001 local terms energy: -148.240303 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -585.556623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626304 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.001 local terms energy: -161.479651 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -578.814908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.814908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318618 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.001 local terms energy: -155.149558 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -577.986016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.255463 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.626 local terms energy: -158.451391 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -499.249834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.249834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.604744 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -134.909 Base-Backbone interact. energy: 1.046 local terms energy: -140.345682 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -40.098 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: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -518.992074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.992074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.186776 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -139.207 Base-Backbone interact. energy: 0.774 local terms energy: -142.733780 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -42.038 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -493.305367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.305367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.032846 (E_RNA) where: Base-Base interactions energy: -368.665 where: short stacking energy: -135.337 Base-Backbone interact. energy: 0.049 local terms energy: -125.416845 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -36.825 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -477.745154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.745154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.499738 (E_RNA) where: Base-Base interactions energy: -359.907 where: short stacking energy: -130.443 Base-Backbone interact. energy: 1.548 local terms energy: -122.399352 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -480.243388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.922648 (E_RNA) where: Base-Base interactions energy: -357.513 where: short stacking energy: -131.193 Base-Backbone interact. energy: -2.042 local terms energy: -121.367592 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -35.536 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -596.802784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.802784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.966893 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -165.861977 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.030 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -588.997928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408450 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -164.613 Base-Backbone interact. energy: 0.443 local terms energy: -169.816940 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -577.826654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043832 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.013 local terms energy: -161.918386 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.873 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -578.418206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715111 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.002 local terms energy: -159.133331 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -568.168697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.168697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.612082 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.122 local terms energy: -158.000139 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -527.563538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.563538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.075080 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.638 local terms energy: -139.818846 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -498.034044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.034044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528504 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.201 local terms energy: -127.105821 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -494.078363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.078363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127580 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -130.675 Base-Backbone interact. energy: -2.520 local terms energy: -134.531901 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -37.986 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -476.170823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.170823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.651077 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -129.425 Base-Backbone interact. energy: 0.852 local terms energy: -120.853779 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -35.588 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: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -473.290635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.290635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.877051 (E_RNA) where: Base-Base interactions energy: -364.009 where: short stacking energy: -136.783 Base-Backbone interact. energy: 1.786 local terms energy: -115.653987 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -602.377075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.681275 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.000 local terms energy: -173.360025 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -50.910 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -582.352581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.352581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689308 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.003 local terms energy: -161.141161 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -577.390816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584807 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.005 local terms energy: -157.829266 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -578.705777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769292 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.029 local terms energy: -160.772074 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.210 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -539.220280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.220280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.639390 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.517 local terms energy: -140.260267 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -559.744337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290131 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.004 local terms energy: -150.247568 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -503.090217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.090217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.400355 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -133.907 Base-Backbone interact. energy: -1.423 local terms energy: -132.737047 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -36.396 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -491.622627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.622627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.415682 (E_RNA) where: Base-Base interactions energy: -365.431 where: short stacking energy: -132.838 Base-Backbone interact. energy: 1.363 local terms energy: -128.348043 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -498.077770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.077770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994037 (E_RNA) where: Base-Base interactions energy: -378.700 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.011 local terms energy: -120.283121 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -9.216 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -468.251826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.251826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.734970 (E_RNA) where: Base-Base interactions energy: -352.570 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.365 local terms energy: -116.799940 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -40.296 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -588.544412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139280 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.576 local terms energy: -167.662552 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -584.936405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263709 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.012 local terms energy: -157.773770 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.846 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: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -579.094558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498770 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.123 local terms energy: -160.000824 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -580.174140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.174140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.345868 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.049586 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -539.316973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.316973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.701014 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -150.298 Base-Backbone interact. energy: 1.016 local terms energy: -138.720037 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -572.668488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.668488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281948 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.015 local terms energy: -159.802049 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.979 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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -495.350387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.350387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.286576 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.734 local terms energy: -137.599730 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -493.902716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.902716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.425847 (E_RNA) where: Base-Base interactions energy: -369.459 where: short stacking energy: -128.747 Base-Backbone interact. energy: 0.245 local terms energy: -125.211762 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -496.844128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.844128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691566 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -133.443 Base-Backbone interact. energy: 0.827 local terms energy: -130.592572 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -444.816670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.816670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.461921 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -118.503 Base-Backbone interact. energy: 0.622 local terms energy: -131.054758 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 6.645 (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: 384 Temperature: 0.900000 Total energy: -597.417727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.566521 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.001 local terms energy: -160.608512 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -581.633631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084925 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.002 local terms energy: -164.386054 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -47.766 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -585.028774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236412 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.018 local terms energy: -159.376888 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -52.077 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -570.003895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.411852 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.007 local terms energy: -154.078182 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -569.179011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.179011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724217 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.002 local terms energy: -146.967538 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -528.515317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.515317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.297550 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -149.255 Base-Backbone interact. energy: 6.488 local terms energy: -138.274288 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -505.279463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.279463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.081906 (E_RNA) where: Base-Base interactions energy: -360.617 where: short stacking energy: -125.681 Base-Backbone interact. energy: -1.275 local terms energy: -144.190538 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -481.257494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.257494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.114911 (E_RNA) where: Base-Base interactions energy: -352.588 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.643 local terms energy: -131.884091 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -503.856719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.856719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.839301 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.210 local terms energy: -128.208339 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -42.404 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -447.175592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.175592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.754573 (E_RNA) where: Base-Base interactions energy: -338.788 where: short stacking energy: -125.101 Base-Backbone interact. energy: 2.369 local terms energy: -116.519340 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -582.833156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928611 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.006 local terms energy: -156.821128 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -591.678803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742266 (E_RNA) where: Base-Base interactions energy: -428.988 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.753524 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.582 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: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -577.527568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858529 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.293 local terms energy: -153.404216 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -51.746 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: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -585.585219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997862 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.614 local terms energy: -151.657693 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -580.199641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503202 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.413 local terms energy: -156.604224 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -529.503957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.503957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.809460 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.576 local terms energy: -129.562362 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -510.360401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.360401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.871061 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -137.036 Base-Backbone interact. energy: 0.226 local terms energy: -130.837328 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -501.906396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.906396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.841553 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -138.986 Base-Backbone interact. energy: 1.991 local terms energy: -128.443819 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -36.217 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -475.694258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.694258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.578997 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -132.122 Base-Backbone interact. energy: -0.350 local terms energy: -139.713938 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -448.023347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.982721 (E_RNA) where: Base-Base interactions energy: -330.949 where: short stacking energy: -126.154 Base-Backbone interact. energy: 0.653 local terms energy: -128.686826 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -589.549618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821989 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.044 local terms energy: -161.601367 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.342 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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -584.943608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.269786 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.041 local terms energy: -161.599690 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -581.557006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.557006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.836618 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.003 local terms energy: -153.334336 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -575.271203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.676796 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.013 local terms energy: -160.154753 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -570.787171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136226 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.166 local terms energy: -144.942559 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -526.660089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.127192 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -147.311 Base-Backbone interact. energy: 1.196 local terms energy: -139.686570 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -40.345 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -525.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.751962 (E_RNA) where: Base-Base interactions energy: -397.189 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.216 local terms energy: -128.408021 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -500.982708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.982708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.494966 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -139.709 Base-Backbone interact. energy: 1.390 local terms energy: -121.362810 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -465.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.110351 (E_RNA) where: Base-Base interactions energy: -347.945 where: short stacking energy: -126.514 Base-Backbone interact. energy: 1.005 local terms energy: -120.170052 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -33.876 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) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -474.788285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.024351 (E_RNA) where: Base-Base interactions energy: -347.528 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.263 local terms energy: -129.233191 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -590.895231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.926695 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.898683 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -605.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115740 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.000 local terms energy: -173.311592 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -582.772112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912388 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.001 local terms energy: -159.068630 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -582.804853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930680 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.218 local terms energy: -155.892432 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -560.750444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.750444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.466327 (E_RNA) where: Base-Base interactions energy: -408.361 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.001 local terms energy: -153.103908 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -522.265931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.265931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034190 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -144.369 Base-Backbone interact. energy: 1.234 local terms energy: -140.416277 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.342 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: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -493.866614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.866614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106524 (E_RNA) where: Base-Base interactions energy: -370.787 where: short stacking energy: -129.925 Base-Backbone interact. energy: 6.477 local terms energy: -129.796145 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -41.456 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: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -486.819258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.819258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.932210 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -125.507 Base-Backbone interact. energy: 0.429 local terms energy: -123.546153 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -458.121406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.596206 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -124.191 Base-Backbone interact. energy: 0.993 local terms energy: -119.583537 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 4.475 (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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -449.256963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.256963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.502781 (E_RNA) where: Base-Base interactions energy: -330.912 where: short stacking energy: -121.718 Base-Backbone interact. energy: 5.832 local terms energy: -127.422561 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -591.276976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.276976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315044 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.001 local terms energy: -161.468814 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -48.241 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -588.801831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252923 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.001 local terms energy: -162.772133 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.592 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -584.990638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.990638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.051036 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.279 local terms energy: -160.740684 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -576.640542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922099 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.005 local terms energy: -157.081565 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -525.808787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.808787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182863 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -144.702 Base-Backbone interact. energy: 0.085 local terms energy: -147.427801 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -559.956782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548889 (E_RNA) where: Base-Base interactions energy: -413.487 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.002 local terms energy: -147.060341 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -508.808650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.808650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221699 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -147.991 Base-Backbone interact. energy: 2.630 local terms energy: -127.502629 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -490.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.275880 (E_RNA) where: Base-Base interactions energy: -376.929 where: short stacking energy: -141.360 Base-Backbone interact. energy: 0.570 local terms energy: -114.917321 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -437.022942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.022942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.533311 (E_RNA) where: Base-Base interactions energy: -322.607 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.328 local terms energy: -122.597637 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -463.462769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.462769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.417741 (E_RNA) where: Base-Base interactions energy: -344.460 where: short stacking energy: -126.806 Base-Backbone interact. energy: -1.004 local terms energy: -120.953746 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -590.209604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360359 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.587 local terms energy: -165.669236 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -573.822839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.822839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140981 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.631 local terms energy: -162.945189 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -581.129463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.129463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490449 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.011 local terms energy: -166.218113 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -529.097653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.426020 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -142.176 Base-Backbone interact. energy: 1.422 local terms energy: -151.272931 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -39.337 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: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -568.224602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.349231 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.003 local terms energy: -150.512594 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -519.609336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.609336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340407 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -139.839 Base-Backbone interact. energy: 1.487 local terms energy: -130.128319 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -548.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342105 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.008 local terms energy: -150.430345 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.828 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -458.634750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.634750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.283534 (E_RNA) where: Base-Base interactions energy: -340.632 where: short stacking energy: -126.410 Base-Backbone interact. energy: -0.962 local terms energy: -119.689031 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -35.159 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -505.950551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.950551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.901237 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -138.113 Base-Backbone interact. energy: 0.488 local terms energy: -130.740020 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -466.757028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.757028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980888 (E_RNA) where: Base-Base interactions energy: -353.844 where: short stacking energy: -130.864 Base-Backbone interact. energy: 0.684 local terms energy: -117.820882 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -594.093958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187169 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.240 local terms energy: -164.436247 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -581.711484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.807696 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -161.539580 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -584.840980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.840980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034576 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -167.301165 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -546.208667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.026256 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -145.179 Base-Backbone interact. energy: -1.212 local terms energy: -155.331986 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -536.856977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453185 (E_RNA) where: Base-Base interactions energy: -405.054 where: short stacking energy: -150.841 Base-Backbone interact. energy: 0.096 local terms energy: -132.495658 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -562.018540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299036 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.001 local terms energy: -158.532323 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -544.094611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523044 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -152.366 Base-Backbone interact. energy: 0.595 local terms energy: -146.123101 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -466.196056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.196056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.370125 (E_RNA) where: Base-Base interactions energy: -351.539 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.254 local terms energy: -115.577263 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -463.405388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.264181 (E_RNA) where: Base-Base interactions energy: -343.263 where: short stacking energy: -120.496 Base-Backbone interact. energy: 0.744 local terms energy: -123.745045 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.810 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -508.961125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.961125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.597597 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -139.035 Base-Backbone interact. energy: 0.963 local terms energy: -135.635142 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -42.960 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -592.897359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.161845 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.003 local terms energy: -169.336632 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.223 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -591.794702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.794702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183448 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.122 local terms energy: -163.463067 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.663 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: 391 Temperature: 1.000000 Total energy: -574.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260246 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.240 local terms energy: -156.563249 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -518.221751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.221751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.486917 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -150.474 Base-Backbone interact. energy: 1.335 local terms energy: -129.970421 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -516.268169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.268169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.102614 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.450 local terms energy: -134.604048 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -543.653761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.653761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.766150 (E_RNA) where: Base-Base interactions energy: -402.806 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.068 local terms energy: -140.892977 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -45.939 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -534.588551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.588551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747866 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.096 local terms energy: -146.763914 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -46.545 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: 391 Temperature: 1.250000 Total energy: -495.403828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.403828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.042340 (E_RNA) where: Base-Base interactions energy: -380.170 where: short stacking energy: -137.108 Base-Backbone interact. energy: 0.677 local terms energy: -118.549700 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -35.298 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: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -504.472421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.472421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.031659 (E_RNA) where: Base-Base interactions energy: -359.326 where: short stacking energy: -134.501 Base-Backbone interact. energy: 0.690 local terms energy: -146.395399 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -41.315 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -495.110004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.110004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593937 (E_RNA) where: Base-Base interactions energy: -368.435 where: short stacking energy: -134.858 Base-Backbone interact. energy: 1.635 local terms energy: -128.793292 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -39.605 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -592.742401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909455 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.000 local terms energy: -158.666748 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -578.486673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.486673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712006 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.001 local terms energy: -155.958316 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -567.340009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.340009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606528 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.002 local terms energy: -151.821056 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -516.813517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.813517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.251493 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -143.377 Base-Backbone interact. energy: 4.381 local terms energy: -132.450501 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -38.405 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -562.907675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259121 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -149.552 Base-Backbone interact. energy: 0.121 local terms energy: -156.228884 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -524.270985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839949 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -146.043 Base-Backbone interact. energy: 3.267 local terms energy: -139.182303 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -544.924919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.640447 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.017 local terms energy: -139.504775 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -512.295425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.295425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.252852 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.813 local terms energy: -140.047441 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -485.190373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.190373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046712 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -133.213 Base-Backbone interact. energy: 1.876 local terms energy: -123.458590 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.856 (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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -485.200599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.200599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.525283 (E_RNA) where: Base-Base interactions energy: -371.634 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.597 local terms energy: -113.293873 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -36.371 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -589.337443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.337443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719992 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.001 local terms energy: -162.338165 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.721 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -576.702871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932186 (E_RNA) where: Base-Base interactions energy: -422.929 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.157 local terms energy: -153.845421 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -569.584643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393328 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.000 local terms energy: -163.344667 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -573.458484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775074 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.001 local terms energy: -155.258642 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -518.095168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.821658 (E_RNA) where: Base-Base interactions energy: -388.004 where: short stacking energy: -147.407 Base-Backbone interact. energy: 0.028 local terms energy: -131.844881 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -562.871895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985001 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.043 local terms energy: -137.177273 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -521.777289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.777289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.140696 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -144.072 Base-Backbone interact. energy: 6.375 local terms energy: -134.620406 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -493.849858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.849858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.600659 (E_RNA) where: Base-Base interactions energy: -370.937 where: short stacking energy: -135.763 Base-Backbone interact. energy: 5.510 local terms energy: -129.173763 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -40.755 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -486.099370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.099370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.789071 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -135.271 Base-Backbone interact. energy: 0.158 local terms energy: -120.371458 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -479.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150998 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -137.250 Base-Backbone interact. energy: 1.576 local terms energy: -119.090802 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -40.661 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -592.419345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774069 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -154.515538 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.307 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -580.272732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.272732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487818 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.001 local terms energy: -152.975196 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.329 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -581.037417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.037417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.341489 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.000 local terms energy: -156.888253 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.304 (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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -557.272948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.466564 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.001 local terms energy: -146.266576 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -561.684113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105527 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.015 local terms energy: -148.552840 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -503.649254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.121684 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -137.078 Base-Backbone interact. energy: -0.466 local terms energy: -139.094585 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -515.918535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.918535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478718 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -145.868 Base-Backbone interact. energy: 3.798 local terms energy: -135.032650 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -496.809495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.809495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.109496 (E_RNA) where: Base-Base interactions energy: -368.349 where: short stacking energy: -140.729 Base-Backbone interact. energy: 1.356 local terms energy: -130.348019 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -508.107319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.107319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314389 (E_RNA) where: Base-Base interactions energy: -376.914 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.016 local terms energy: -132.384649 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -470.830866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.830866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.727303 (E_RNA) where: Base-Base interactions energy: -340.857 where: short stacking energy: -127.389 Base-Backbone interact. energy: -0.075 local terms energy: -135.795435 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -597.132712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265589 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.003 local terms energy: -164.049248 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.588 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -583.325740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.325740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531810 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.001 local terms energy: -159.837482 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -568.919205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.919205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.037439 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.008 local terms energy: -145.706764 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -564.270294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426970 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.011 local terms energy: -148.724445 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -565.258513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.258513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.700208 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.001 local terms energy: -158.814954 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -524.158218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.158218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887657 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.084 local terms energy: -132.184952 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -504.451689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.451689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.365602 (E_RNA) where: Base-Base interactions energy: -367.484 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.413 local terms energy: -137.468711 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -527.845181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.845181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.269165 (E_RNA) where: Base-Base interactions energy: -388.211 where: short stacking energy: -145.803 Base-Backbone interact. energy: 0.505 local terms energy: -140.563679 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -485.793870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.793870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.798666 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -134.120 Base-Backbone interact. energy: 0.052 local terms energy: -121.681996 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -458.499352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.499352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.749083 (E_RNA) where: Base-Base interactions energy: -342.045 where: short stacking energy: -124.514 Base-Backbone interact. energy: -1.295 local terms energy: -119.408695 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -34.356 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -596.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277419 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.006 local terms energy: -170.750761 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -585.291951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326510 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.004 local terms energy: -166.585866 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -572.080830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.080830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440553 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.068 local terms energy: -159.762361 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -576.146173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557635 (E_RNA) where: Base-Base interactions energy: -410.853 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.019 local terms energy: -166.523176 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -567.922539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152769 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.004 local terms energy: -146.207218 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.341 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: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -513.566929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.566929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459124 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.611 local terms energy: -134.376848 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -38.867 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: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -508.601898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.601898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.367108 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.445 local terms energy: -128.251827 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -505.017047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.017047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.130497 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -141.151 Base-Backbone interact. energy: 0.451 local terms energy: -138.324561 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -493.226870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.226870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.149341 (E_RNA) where: Base-Base interactions energy: -368.447 where: short stacking energy: -134.540 Base-Backbone interact. energy: 0.322 local terms energy: -126.024662 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -38.778 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -464.499681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.499681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.658198 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -138.916 Base-Backbone interact. energy: 0.705 local terms energy: -124.939539 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -595.093062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390305 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.000 local terms energy: -172.851628 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -583.811912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037450 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.004 local terms energy: -168.940343 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -578.716725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868015 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.006 local terms energy: -152.353189 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -579.064500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.362585 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.000 local terms energy: -155.412548 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -568.145634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396401 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.003 local terms energy: -149.609845 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.176 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -520.487657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.487657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.669972 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -134.764 Base-Backbone interact. energy: 1.238 local terms energy: -143.030881 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -502.342103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.342103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.845574 (E_RNA) where: Base-Base interactions energy: -364.700 where: short stacking energy: -136.188 Base-Backbone interact. energy: 1.050 local terms energy: -140.194805 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -494.842094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.408826 (E_RNA) where: Base-Base interactions energy: -369.177 where: short stacking energy: -136.845 Base-Backbone interact. energy: 2.635 local terms energy: -128.866591 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -38.681 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -487.613445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.613445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.515727 (E_RNA) where: Base-Base interactions energy: -355.362 where: short stacking energy: -132.261 Base-Backbone interact. energy: 0.205 local terms energy: -134.359224 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -470.071226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.654391 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -129.899 Base-Backbone interact. energy: 1.043 local terms energy: -111.030674 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -39.685 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -601.794582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.998290 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.002 local terms energy: -167.811820 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -588.733998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899197 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.001 local terms energy: -160.538389 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -586.047100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.047100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.826372 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.123 local terms energy: -165.230380 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -567.294586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468654 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.000 local terms energy: -159.479976 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -569.163909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246400 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.122 local terms energy: -147.907203 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.098 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -512.130110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.130110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.001257 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.073 local terms energy: -133.724617 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -504.446584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.446584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.418500 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -133.291 Base-Backbone interact. energy: -1.497 local terms energy: -145.415290 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -508.895107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.895107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.406303 (E_RNA) where: Base-Base interactions energy: -379.492 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.014 local terms energy: -129.899901 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.960 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -477.362342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.362342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.333220 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -140.012 Base-Backbone interact. energy: 3.403 local terms energy: -119.303957 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -465.988908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.988908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.793577 (E_RNA) where: Base-Base interactions energy: -341.332 where: short stacking energy: -129.176 Base-Backbone interact. energy: 0.833 local terms energy: -132.294489 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -598.306433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434245 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.001 local terms energy: -168.290204 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -50.989 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -581.718221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127760 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.008 local terms energy: -158.393021 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.591255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271548 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.184 local terms energy: -162.835710 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.223 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -562.378988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712111 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.007 local terms energy: -155.771601 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -564.709643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.727147 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.041 local terms energy: -148.838099 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -510.078518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.078518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898287 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.367 local terms energy: -135.903279 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -503.480354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.480354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.483755 (E_RNA) where: Base-Base interactions energy: -362.246 where: short stacking energy: -139.790 Base-Backbone interact. energy: 0.048 local terms energy: -146.285900 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -524.308011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.308011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.929229 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -149.116 Base-Backbone interact. energy: 1.196 local terms energy: -134.536635 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -469.447240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.277800 (E_RNA) where: Base-Base interactions energy: -357.433 where: short stacking energy: -133.275 Base-Backbone interact. energy: 0.137 local terms energy: -112.982228 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -36.894 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -476.900687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.622793 (E_RNA) where: Base-Base interactions energy: -348.624 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.557 local terms energy: -131.441591 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -39.806 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -591.182910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310181 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.041 local terms energy: -160.999571 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.127 (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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -589.781767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137128 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.001 local terms energy: -158.885921 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -582.202260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804463 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -160.306860 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -570.538966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705639 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.001 local terms energy: -154.049202 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -573.767897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.767897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144844 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.080 local terms energy: -146.349174 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.480 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -516.542059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.542059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.215852 (E_RNA) where: Base-Base interactions energy: -378.730 where: short stacking energy: -138.950 Base-Backbone interact. energy: -1.690 local terms energy: -136.795666 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -522.718245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.718245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.314263 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.224 local terms energy: -145.303501 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -507.068614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.068614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.116451 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.904 local terms energy: -133.667549 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -41.253 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -471.992243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.992243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.967282 (E_RNA) where: Base-Base interactions energy: -345.932 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.012 local terms energy: -130.078031 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -427.441806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.441806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.273454 (E_RNA) where: Base-Base interactions energy: -308.223 where: short stacking energy: -110.679 Base-Backbone interact. energy: 1.611 local terms energy: -131.661074 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 10.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -594.451369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634947 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.002 local terms energy: -162.349683 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -601.373398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.530002 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.001 local terms energy: -161.603763 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.157 (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: 401 Temperature: 1.000000 Total energy: -586.125374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264678 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.697 local terms energy: -162.298478 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -48.080 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -575.151290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.151290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389677 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.042 local terms energy: -158.166597 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -561.418076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124652 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.004 local terms energy: -152.119265 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -537.804399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.804399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.616681 (E_RNA) where: Base-Base interactions energy: -398.916 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.070 local terms energy: -139.631011 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -45.045 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -515.260798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.260798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614390 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -147.916 Base-Backbone interact. energy: -0.711 local terms energy: -129.452097 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -484.809829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.809829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.452558 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -129.180 Base-Backbone interact. energy: -0.222 local terms energy: -126.950564 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -38.645 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -486.505886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.505886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406769 (E_RNA) where: Base-Base interactions energy: -369.854 where: short stacking energy: -126.923 Base-Backbone interact. energy: 2.330 local terms energy: -121.882998 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.546 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -471.568218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.568218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.955113 (E_RNA) where: Base-Base interactions energy: -341.134 where: short stacking energy: -120.540 Base-Backbone interact. energy: 7.403 local terms energy: -140.224477 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -591.687943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637808 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.006 local terms energy: -166.633863 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.914 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.644351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850891 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.008 local terms energy: -157.799623 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -577.708460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.708460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025754 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.241 local terms energy: -163.924226 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -581.236496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797611 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.003 local terms energy: -159.408055 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -570.343100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970981 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.761 local terms energy: -157.428229 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -528.514033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.127023 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.146 local terms energy: -141.653123 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -40.442 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -495.670086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.670086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.382067 (E_RNA) where: Base-Base interactions energy: -367.682 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.038 local terms energy: -128.661850 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -499.858658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.858658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.345084 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -140.100 Base-Backbone interact. energy: 0.843 local terms energy: -125.280508 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -477.894050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.894050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.897065 (E_RNA) where: Base-Base interactions energy: -343.252 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.630 local terms energy: -138.014803 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -465.517260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.517260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.933844 (E_RNA) where: Base-Base interactions energy: -344.037 where: short stacking energy: -122.414 Base-Backbone interact. energy: 2.416 local terms energy: -125.313587 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -39.806 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.019085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225692 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.000 local terms energy: -166.665951 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -588.582256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982870 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.122 local terms energy: -169.380338 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -52.247 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -598.901421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005895 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.002 local terms energy: -162.918140 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.104 (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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -573.376491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448862 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.005 local terms energy: -149.151983 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -50.384 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -553.665460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.665460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.055380 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.010 local terms energy: -151.341004 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -535.013291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.013291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.287832 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.105 local terms energy: -143.890441 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -41.662 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -513.282478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.282478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.693888 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.845 local terms energy: -143.412089 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -480.337757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.337757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.951640 (E_RNA) where: Base-Base interactions energy: -363.052 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.501 local terms energy: -117.398106 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -38.509 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -476.250937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.250937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.699210 (E_RNA) where: Base-Base interactions energy: -351.345 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.883 local terms energy: -128.471309 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -465.035231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.035231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269674 (E_RNA) where: Base-Base interactions energy: -350.469 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.446 local terms energy: -119.354999 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -590.450862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.607606 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.002 local terms energy: -165.376880 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -594.388518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469233 (E_RNA) where: Base-Base interactions energy: -425.521 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.000 local terms energy: -168.947535 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -577.190665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364846 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.415 local terms energy: -157.402323 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -51.833 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -573.360703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.360703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.589076 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -154.435 Base-Backbone interact. energy: 0.282 local terms energy: -163.228299 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.473 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -572.758122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123477 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.014 local terms energy: -164.519112 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.716 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -536.723819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.723819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.060468 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -150.665 Base-Backbone interact. energy: 1.337 local terms energy: -138.391348 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -41.738 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -508.562280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.562280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403190 (E_RNA) where: Base-Base interactions energy: -377.624 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.379 local terms energy: -131.773698 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -481.058351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.058351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.542563 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -125.385 Base-Backbone interact. energy: 3.223 local terms energy: -129.087780 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -492.544514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.121179 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -129.764 Base-Backbone interact. energy: 0.943 local terms energy: -125.530107 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -38.805 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -457.260622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.260622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.547966 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.079 local terms energy: -118.969235 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -605.290650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379135 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.041 local terms energy: -177.963120 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -578.806034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.125848 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.211 local terms energy: -150.842732 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -580.379025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703943 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.003 local terms energy: -152.434260 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.276 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -574.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189818 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.002 local terms energy: -157.669483 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -580.884886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469131 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.009 local terms energy: -164.942850 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -554.898540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.566859 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.001 local terms energy: -145.693758 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -497.496994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.496994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.905659 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -132.813 Base-Backbone interact. energy: -0.051 local terms energy: -129.161385 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -495.776249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.776249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.883244 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -143.523 Base-Backbone interact. energy: 4.254 local terms energy: -119.686735 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -489.145715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.145715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.494854 (E_RNA) where: Base-Base interactions energy: -364.455 where: short stacking energy: -129.599 Base-Backbone interact. energy: -0.382 local terms energy: -125.657634 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 1.349 (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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -455.232472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.232472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.900452 (E_RNA) where: Base-Base interactions energy: -344.511 where: short stacking energy: -123.855 Base-Backbone interact. energy: 2.930 local terms energy: -121.319879 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -594.248879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587268 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.002 local terms energy: -160.383361 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -586.578070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499466 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.003 local terms energy: -163.001604 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.298 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: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -579.664576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012465 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.122 local terms energy: -159.267592 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -575.964252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283886 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.011 local terms energy: -155.710685 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -561.508122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.799276 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.001 local terms energy: -155.283390 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -564.801859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839604 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.091 local terms energy: -157.662854 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -49.929 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -502.664641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.664641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.829954 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.068 local terms energy: -131.469655 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -493.578179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.501610 (E_RNA) where: Base-Base interactions energy: -357.628 where: short stacking energy: -129.482 Base-Backbone interact. energy: 0.074 local terms energy: -138.947692 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -483.223325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120572 (E_RNA) where: Base-Base interactions energy: -364.150 where: short stacking energy: -130.918 Base-Backbone interact. energy: 0.645 local terms energy: -122.615989 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -36.743 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -458.063063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.063063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.353667 (E_RNA) where: Base-Base interactions energy: -343.463 where: short stacking energy: -126.500 Base-Backbone interact. energy: 1.811 local terms energy: -119.700969 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -591.087301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482580 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.042 local terms energy: -153.509628 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.728 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -580.467550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.736374 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -161.457106 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -582.330374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.330374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853984 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.001 local terms energy: -163.096424 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -580.190584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.312176 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.005 local terms energy: -158.821317 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.750178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291458 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.002 local terms energy: -157.016652 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -562.642047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085758 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -159.301 Base-Backbone interact. energy: 0.293 local terms energy: -151.194213 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -496.943830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.943830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.602066 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -139.190 Base-Backbone interact. energy: 0.129 local terms energy: -129.007113 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -33.533 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -493.564769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.564769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.290639 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -140.851 Base-Backbone interact. energy: 0.535 local terms energy: -127.363807 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -479.547668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.547668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.040893 (E_RNA) where: Base-Base interactions energy: -352.636 where: short stacking energy: -123.445 Base-Backbone interact. energy: 0.818 local terms energy: -129.222211 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -39.997 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -456.409359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.409359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.169071 (E_RNA) where: Base-Base interactions energy: -344.625 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.475 local terms energy: -113.069815 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -36.832 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -597.340587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486801 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.002 local terms energy: -171.300070 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -591.277458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483949 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.003 local terms energy: -162.025053 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -585.318013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.318013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627265 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.414 local terms energy: -163.847238 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -563.202596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.776152 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.124 local terms energy: -152.668687 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -570.308539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.589296 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.014 local terms energy: -157.586578 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -553.438089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.438089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997543 (E_RNA) where: Base-Base interactions energy: -414.243 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.058 local terms energy: -139.696785 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -501.478052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.478052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348115 (E_RNA) where: Base-Base interactions energy: -372.143 where: short stacking energy: -136.844 Base-Backbone interact. energy: 0.723 local terms energy: -130.928019 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -467.187939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.187939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.051361 (E_RNA) where: Base-Base interactions energy: -354.483 where: short stacking energy: -139.933 Base-Backbone interact. energy: 0.439 local terms energy: -115.007790 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 1.863 (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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -488.379183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.379183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.188702 (E_RNA) where: Base-Base interactions energy: -364.693 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.158 local terms energy: -126.338157 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -466.864061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.864061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197428 (E_RNA) where: Base-Base interactions energy: -345.148 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.634 local terms energy: -128.415157 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -37.917 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -601.515521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646551 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.000 local terms energy: -170.902561 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.319 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: 409 Temperature: 0.950000 Total energy: -584.616152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990807 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.003 local terms energy: -158.167989 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -587.071232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298021 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.002 local terms energy: -162.075630 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.378 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -573.062090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404491 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.000 local terms energy: -148.041218 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -571.208246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452436 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.058 local terms energy: -159.341943 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -568.317423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.581510 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.219 local terms energy: -153.778434 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -490.273721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.273721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915879 (E_RNA) where: Base-Base interactions energy: -355.637 where: short stacking energy: -133.422 Base-Backbone interact. energy: 0.859 local terms energy: -138.138345 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -491.816404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.816404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.920189 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.526 local terms energy: -122.259210 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -461.146324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.146324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039335 (E_RNA) where: Base-Base interactions energy: -339.877 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.047 local terms energy: -127.380696 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -476.632432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.632432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.360583 (E_RNA) where: Base-Base interactions energy: -343.783 where: short stacking energy: -127.220 Base-Backbone interact. energy: -1.042 local terms energy: -139.534812 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -594.557630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793669 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.127 local terms energy: -169.689291 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -583.980840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.720082 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.429785 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.337 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.998329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.458825 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.161 local terms energy: -155.570965 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -568.007532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419240 (E_RNA) where: Base-Base interactions energy: -413.793 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.001 local terms energy: -154.624422 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -566.900154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.900154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.195795 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.001 local terms energy: -155.096786 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -550.974239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.974239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612314 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.214 local terms energy: -146.611655 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -490.745522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.745522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993143 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.760 local terms energy: -127.884151 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -498.125036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.125036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167323 (E_RNA) where: Base-Base interactions energy: -365.011 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.391 local terms energy: -136.765695 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -484.079950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596996 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -125.424 Base-Backbone interact. energy: 2.062 local terms energy: -137.455608 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 4.517 (S_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: 410 Temperature: 1.350000 Total energy: -466.793524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.793524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.220508 (E_RNA) where: Base-Base interactions energy: -342.011 where: short stacking energy: -137.676 Base-Backbone interact. energy: 0.492 local terms energy: -130.155652 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -593.141780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250717 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.002 local terms energy: -164.672542 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -581.872257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692780 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -160.646233 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.114 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: 411 Temperature: 1.000000 Total energy: -581.685985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042277 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.588 local terms energy: -163.323668 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -569.436208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899691 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.601 local terms energy: -152.881250 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -578.735511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.735511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259062 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.001 local terms energy: -158.653670 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -556.898772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.898772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.270110 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.005 local terms energy: -147.828310 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -506.345971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.345971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.602561 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -138.479 Base-Backbone interact. energy: 0.611 local terms energy: -137.059998 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -485.311119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.203991 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -133.438 Base-Backbone interact. energy: -0.892 local terms energy: -134.250395 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -37.368 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -502.490790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.490790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.319297 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -145.412 Base-Backbone interact. energy: 6.646 local terms energy: -127.779916 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -39.983 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: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -459.386939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.386939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.763643 (E_RNA) where: Base-Base interactions energy: -338.508 where: short stacking energy: -120.838 Base-Backbone interact. energy: 0.746 local terms energy: -124.001449 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -598.941008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192242 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.000 local terms energy: -166.474556 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -585.775696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.173691 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.361236 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -581.033663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.033663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444076 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.014 local terms energy: -159.183493 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -580.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.401975 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.001 local terms energy: -160.788547 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -558.593614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.133301 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.002 local terms energy: -153.273386 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -551.952083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438354 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.004 local terms energy: -150.152037 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -501.456887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.456887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.180535 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -130.481 Base-Backbone interact. energy: -0.347 local terms energy: -126.734883 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -37.445 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: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -490.282373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303657 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -134.463 Base-Backbone interact. energy: 0.826 local terms energy: -123.695346 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -471.841367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.841367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203830 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -135.749 Base-Backbone interact. energy: 5.212 local terms energy: -117.748202 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -470.341014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.114451 (E_RNA) where: Base-Base interactions energy: -355.468 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.781 local terms energy: -114.865271 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -594.016726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720107 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.000 local terms energy: -166.002139 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -589.897310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.897310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150461 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.002 local terms energy: -167.519264 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -594.145088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.145088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.452729 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.001 local terms energy: -163.232516 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -583.129652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223341 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.001 local terms energy: -155.824945 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.091 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -562.799517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.956403 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -147.250640 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -509.928729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.971269 (E_RNA) where: Base-Base interactions energy: -373.522 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.387 local terms energy: -139.062036 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -549.886858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.886858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995624 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.217 local terms energy: -137.747528 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -476.153854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.153854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.305826 (E_RNA) where: Base-Base interactions energy: -362.133 where: short stacking energy: -131.666 Base-Backbone interact. energy: -0.529 local terms energy: -116.643844 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -34.684 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -470.602531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.602531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.483596 (E_RNA) where: Base-Base interactions energy: -350.685 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.337 local terms energy: -123.461765 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -35.559 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -468.046820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.046820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.975345 (E_RNA) where: Base-Base interactions energy: -345.934 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.483 local terms energy: -123.557597 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -595.099765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281720 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -162.684742 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -577.585429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.585429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718941 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.008 local terms energy: -152.447075 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -579.476173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072673 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.010 local terms energy: -158.520306 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -580.268802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298512 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.002 local terms energy: -154.784778 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -572.519558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633745 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.041 local terms energy: -159.330419 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -508.410723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.184041 (E_RNA) where: Base-Base interactions energy: -369.883 where: short stacking energy: -133.273 Base-Backbone interact. energy: 1.916 local terms energy: -142.216784 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -39.029 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -552.291613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.291613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820589 (E_RNA) where: Base-Base interactions energy: -407.115 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.002 local terms energy: -145.704149 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -478.077503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.077503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.965942 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -134.020 Base-Backbone interact. energy: -0.226 local terms energy: -117.927802 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -36.001 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -497.963348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.791828 (E_RNA) where: Base-Base interactions energy: -369.608 where: short stacking energy: -140.420 Base-Backbone interact. energy: 0.018 local terms energy: -130.201670 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -465.869851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.869851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320733 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -125.018 Base-Backbone interact. energy: 2.360 local terms energy: -119.245870 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.789 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -590.382443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509263 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.002 local terms energy: -158.195714 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -588.160313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378437 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.011 local terms energy: -158.872065 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -583.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785778 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.004 local terms energy: -160.163821 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -52.464 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -583.507119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197237 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -154.629500 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -572.833207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.866631 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.001 local terms energy: -152.145339 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -557.386356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016284 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.239 local terms energy: -154.144248 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -517.368764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.368764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487923 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.684 local terms energy: -137.695065 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -497.980224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.980224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339328 (E_RNA) where: Base-Base interactions energy: -380.135 where: short stacking energy: -148.985 Base-Backbone interact. energy: 0.591 local terms energy: -120.796214 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 2.359 (S_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: -476.392753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.392753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.904426 (E_RNA) where: Base-Base interactions energy: -370.001 where: short stacking energy: -135.153 Base-Backbone interact. energy: 8.537 local terms energy: -115.439691 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -445.065777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.065777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.861636 (E_RNA) where: Base-Base interactions energy: -335.298 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.523 local terms energy: -115.041230 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -596.446948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708718 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.000 local terms energy: -167.583321 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -584.872104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984721 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -153.915102 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -582.439099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587439 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.000 local terms energy: -153.980351 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -574.235802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926264 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.006 local terms energy: -158.201746 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -573.375899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.375899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911046 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.000 local terms energy: -154.429664 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -539.609781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.248956 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.005 local terms energy: -142.955425 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -492.298542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.298542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.323035 (E_RNA) where: Base-Base interactions energy: -371.917 where: short stacking energy: -133.205 Base-Backbone interact. energy: 0.465 local terms energy: -121.870945 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -488.249210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.249210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.572929 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -129.686 Base-Backbone interact. energy: -1.295 local terms energy: -128.310858 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.055 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -485.155402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.155402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.562467 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -135.928 Base-Backbone interact. energy: 2.741 local terms energy: -118.203774 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -459.089998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.959767 (E_RNA) where: Base-Base interactions energy: -360.095 where: short stacking energy: -132.330 Base-Backbone interact. energy: 2.849 local terms energy: -109.714065 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -593.474753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642067 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.001 local terms energy: -163.627996 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.479 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -588.816089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.373428 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.007 local terms energy: -164.268792 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -576.408774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.522587 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -157.349 Base-Backbone interact. energy: 0.902 local terms energy: -155.690713 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -46.640 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: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -571.500757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729300 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.001 local terms energy: -146.555211 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -565.121109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225582 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.002 local terms energy: -144.318578 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.585 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -552.874427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976740 (E_RNA) where: Base-Base interactions energy: -410.638 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.006 local terms energy: -142.332121 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.956 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -501.347483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.347483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.822328 (E_RNA) where: Base-Base interactions energy: -392.852 where: short stacking energy: -146.650 Base-Backbone interact. energy: -1.297 local terms energy: -107.673056 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -496.005047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.005047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.878089 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -140.269 Base-Backbone interact. energy: 0.467 local terms energy: -131.545494 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -473.408096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.408096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.313241 (E_RNA) where: Base-Base interactions energy: -345.427 where: short stacking energy: -122.508 Base-Backbone interact. energy: -1.046 local terms energy: -132.840447 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -478.322605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.322605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.542127 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.389 local terms energy: -128.984190 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -588.838869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146665 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.002 local terms energy: -161.274467 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -588.931657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077793 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.004 local terms energy: -154.888016 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -570.853423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367471 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.001 local terms energy: -154.754323 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -572.618506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.618506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155088 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.002 local terms energy: -164.219392 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -561.590554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806940 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.122 local terms energy: -145.790026 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.413 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -558.799705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194441 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.264 local terms energy: -139.357473 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -493.135165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469915 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -142.179 Base-Backbone interact. energy: 0.876 local terms energy: -120.682800 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -489.810484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.810484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.313665 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.063 local terms energy: -132.342023 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -495.016914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.016914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046001 (E_RNA) where: Base-Base interactions energy: -370.775 where: short stacking energy: -132.770 Base-Backbone interact. energy: -1.259 local terms energy: -126.011918 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -38.244 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -479.917157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.917157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.294602 (E_RNA) where: Base-Base interactions energy: -351.565 where: short stacking energy: -126.892 Base-Backbone interact. energy: -0.719 local terms energy: -129.010713 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.739 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -591.101599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.101599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.209925 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.361 local terms energy: -154.373928 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -578.793495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.793495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062332 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.001 local terms energy: -162.199696 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -580.352836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744225 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.044 local terms energy: -160.608770 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -569.187565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.187565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964191 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -159.020 Base-Backbone interact. energy: 0.712 local terms energy: -161.153270 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -556.991871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175868 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.042 local terms energy: -136.008824 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -570.932402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.932402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111110 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.000 local terms energy: -159.540766 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -46.782 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -520.789469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.789469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.428658 (E_RNA) where: Base-Base interactions energy: -390.518 where: short stacking energy: -149.007 Base-Backbone interact. energy: 3.337 local terms energy: -134.248361 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -489.611835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.611835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801733 (E_RNA) where: Base-Base interactions energy: -353.425 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.370 local terms energy: -137.006494 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -484.127954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.127954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.695177 (E_RNA) where: Base-Base interactions energy: -361.834 where: short stacking energy: -132.198 Base-Backbone interact. energy: 5.780 local terms energy: -128.641393 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -38.181 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: 419 Temperature: 1.350000 Total energy: -475.632261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.632261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019147 (E_RNA) where: Base-Base interactions energy: -350.915 where: short stacking energy: -130.521 Base-Backbone interact. energy: -2.131 local terms energy: -127.973319 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -599.214614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485262 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.009 local terms energy: -161.917519 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -576.907837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361937 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.126 local terms energy: -161.310111 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.094 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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -579.664989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186008 (E_RNA) where: Base-Base interactions energy: -423.671 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.513936 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -572.380399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881108 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.001 local terms energy: -161.487126 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -568.517633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185853 (E_RNA) where: Base-Base interactions energy: -411.807 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.043 local terms energy: -157.335661 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -556.853200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.853200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526698 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.001 local terms energy: -145.259123 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -519.656988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.656988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.210282 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.408 local terms energy: -131.991749 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -502.520497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.520497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.546858 (E_RNA) where: Base-Base interactions energy: -361.484 where: short stacking energy: -138.599 Base-Backbone interact. energy: 2.986 local terms energy: -146.048096 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -41.204 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -489.947202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.947202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.773023 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.688 local terms energy: -122.803950 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -495.750050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.302704 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -133.127 Base-Backbone interact. energy: 2.176 local terms energy: -133.398718 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -37.327 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: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -597.639900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716963 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -161.744 Base-Backbone interact. energy: 1.099 local terms energy: -170.725628 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -584.267750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580916 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.001 local terms energy: -157.270845 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -574.765928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062011 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.005 local terms energy: -165.172003 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.574 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -583.490305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.490305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808723 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.006 local terms energy: -168.349791 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -554.534548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.534548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099752 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.597 local terms energy: -155.959860 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -565.621282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496449 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.009 local terms energy: -150.221149 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -519.705645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.705645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831992 (E_RNA) where: Base-Base interactions energy: -376.140 where: short stacking energy: -136.916 Base-Backbone interact. energy: 2.609 local terms energy: -147.300051 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -519.504522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137760 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.375 local terms energy: -130.643406 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -487.626835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.626835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.097213 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -131.453 Base-Backbone interact. energy: 4.139 local terms energy: -118.944065 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -469.129725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.129725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.437357 (E_RNA) where: Base-Base interactions energy: -353.143 where: short stacking energy: -125.681 Base-Backbone interact. energy: 6.773 local terms energy: -129.067971 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -595.864952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473896 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.456 local terms energy: -168.263427 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -51.024 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -584.621238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.621238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684270 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.003 local terms energy: -158.919024 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.117 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -584.558516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.558516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951710 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.000 local terms energy: -156.280413 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -568.068962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249203 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.002 local terms energy: -152.709833 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -567.874821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301767 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.000 local terms energy: -144.208909 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -560.870420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154323 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.008 local terms energy: -151.327511 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -531.796098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.796098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.673002 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.795 local terms energy: -142.359163 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -492.348023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.348023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.151026 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -134.157 Base-Backbone interact. energy: 0.978 local terms energy: -132.828054 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.954 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -473.195283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.195283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.341603 (E_RNA) where: Base-Base interactions energy: -344.935 where: short stacking energy: -130.799 Base-Backbone interact. energy: -1.070 local terms energy: -128.336821 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -477.069525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.069525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.739334 (E_RNA) where: Base-Base interactions energy: -348.509 where: short stacking energy: -124.154 Base-Backbone interact. energy: -2.087 local terms energy: -128.142973 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -601.643251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.868589 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.001 local terms energy: -167.726985 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -50.807 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -588.481798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.738634 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.045 local terms energy: -165.794792 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -578.575996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835621 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.041 local terms energy: -162.598293 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -564.344961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794180 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.001 local terms energy: -147.643644 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -573.057945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400005 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.002 local terms energy: -145.656880 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -46.437 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -554.297198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.297198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.001190 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.002 local terms energy: -156.470938 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -517.826052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.069539 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -144.211 Base-Backbone interact. energy: 0.882 local terms energy: -127.875860 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -488.094208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.653867 (E_RNA) where: Base-Base interactions energy: -351.934 where: short stacking energy: -126.764 Base-Backbone interact. energy: 0.259 local terms energy: -137.979154 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -502.402897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.402897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.729432 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.047 local terms energy: -128.446009 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -37.449 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -479.126133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.126133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324433 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.688 local terms energy: -128.087376 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -594.223836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387584 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.009 local terms energy: -170.467110 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.289 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -583.581249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.581249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839644 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.241 local terms energy: -160.331040 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.791 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -586.805221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.805221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919028 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.001 local terms energy: -152.905547 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.728 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -577.409308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451275 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.001 local terms energy: -157.757342 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.278 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -559.489781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815965 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.007 local terms energy: -154.986431 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -553.915216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.915216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.297037 (E_RNA) where: Base-Base interactions energy: -416.123 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.004 local terms energy: -138.169705 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -520.004267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.004267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.466536 (E_RNA) where: Base-Base interactions energy: -376.924 where: short stacking energy: -141.671 Base-Backbone interact. energy: 1.850 local terms energy: -145.392556 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -491.831198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.831198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.441931 (E_RNA) where: Base-Base interactions energy: -366.677 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.264 local terms energy: -125.501052 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -39.806 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -500.949297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.949297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.362407 (E_RNA) where: Base-Base interactions energy: -378.428 where: short stacking energy: -141.338 Base-Backbone interact. energy: 0.371 local terms energy: -123.305480 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -476.797732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.797732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.245554 (E_RNA) where: Base-Base interactions energy: -352.722 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.635 local terms energy: -126.888014 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -589.282849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458654 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.001 local terms energy: -166.809480 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -588.806359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107298 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.000 local terms energy: -163.944206 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -580.100326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670014 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.007 local terms energy: -157.749384 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -569.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046237 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.005 local terms energy: -157.274210 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -568.649959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.907827 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.001 local terms energy: -157.256561 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -540.463005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.072991 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.005 local terms energy: -139.036975 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -522.092769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.092769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.507020 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -141.255 Base-Backbone interact. energy: 0.977 local terms energy: -139.203300 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -41.153 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: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -496.762457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.762457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.324993 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -139.116 Base-Backbone interact. energy: 0.748 local terms energy: -129.517172 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -490.095955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.095955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.508451 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.085 local terms energy: -116.357495 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -473.888879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.888879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692193 (E_RNA) where: Base-Base interactions energy: -346.519 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.658 local terms energy: -131.514547 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -594.178131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668990 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.001 local terms energy: -160.309624 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -592.247424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485406 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.705792 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.700 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -569.327218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.676385 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.002 local terms energy: -151.210603 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -569.889101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077585 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.018 local terms energy: -147.277402 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.253 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -568.277340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504754 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.001 local terms energy: -144.097173 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -549.702347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.351591 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.588 local terms energy: -152.084638 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.674 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -512.108717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.108717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.755992 (E_RNA) where: Base-Base interactions energy: -384.660 where: short stacking energy: -143.687 Base-Backbone interact. energy: 2.436 local terms energy: -130.532121 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -37.338 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -514.106079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.106079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.986081 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.298 local terms energy: -134.115450 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -490.793535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.793535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.739506 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.183 local terms energy: -134.157131 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -39.524 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -463.237074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.334555 (E_RNA) where: Base-Base interactions energy: -337.781 where: short stacking energy: -110.457 Base-Backbone interact. energy: -0.048 local terms energy: -129.505851 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -35.866 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: 427 Temperature: 0.900000 Total energy: -591.522840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.522840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678355 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.128 local terms energy: -167.952563 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -588.267435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540538 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.004 local terms energy: -153.669951 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -580.429360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.771828 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.045 local terms energy: -160.828367 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -578.691494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.691494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987593 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.001 local terms energy: -162.797021 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -560.631322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846544 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.014 local terms energy: -153.732005 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -569.957404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323781 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.042 local terms energy: -156.567673 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -495.615709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.615709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.432041 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -126.235 Base-Backbone interact. energy: -1.556 local terms energy: -126.946034 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -486.509319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.509319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.610966 (E_RNA) where: Base-Base interactions energy: -355.130 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.581 local terms energy: -132.900036 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -492.381446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.381446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.945184 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -136.838 Base-Backbone interact. energy: 1.913 local terms energy: -120.920182 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -459.041037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.041037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.694424 (E_RNA) where: Base-Base interactions energy: -346.790 where: short stacking energy: -122.802 Base-Backbone interact. energy: -1.013 local terms energy: -115.891142 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -588.360373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.360373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649555 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.001 local terms energy: -157.355973 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -578.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451458 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.001 local terms energy: -159.845244 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -581.313257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468370 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.001 local terms energy: -155.175350 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -574.229255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817254 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.042 local terms energy: -160.448287 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -567.178572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487160 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.003 local terms energy: -155.201765 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -546.766860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.187104 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.793 local terms energy: -140.595848 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -493.171682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.171682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.074011 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -134.930 Base-Backbone interact. energy: -1.246 local terms energy: -129.012889 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -503.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.045319 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -132.892 Base-Backbone interact. energy: 0.521 local terms energy: -135.311649 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -482.130883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.697424 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -125.294 Base-Backbone interact. energy: 0.151 local terms energy: -129.502232 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -488.032834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.032834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.814446 (E_RNA) where: Base-Base interactions energy: -361.313 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.055 local terms energy: -127.446861 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -40.886 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -583.658777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.658777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786726 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.042 local terms energy: -157.274780 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.095 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -590.059814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546887 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.000 local terms energy: -162.511175 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.561 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -585.357740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.535378 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.578 local terms energy: -156.906930 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -571.201604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.201604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562750 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.165 local terms energy: -155.451715 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -573.685015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759496 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.045 local terms energy: -159.364293 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.965 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: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -548.985440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.195960 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.067 local terms energy: -146.505817 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -503.419863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938113 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.126 local terms energy: -139.023559 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -474.986324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.986324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.663925 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -123.908 Base-Backbone interact. energy: 1.677 local terms energy: -121.692787 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -34.562 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: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -490.630565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.630565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.754332 (E_RNA) where: Base-Base interactions energy: -362.580 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.668 local terms energy: -131.506198 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 4.124 (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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -502.944614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.944614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282969 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.267 local terms energy: -126.764531 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -588.965972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057294 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.002 local terms energy: -154.677158 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.638 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: 430 Temperature: 0.950000 Total energy: -583.930406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.930406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033379 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.003 local terms energy: -165.369123 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -584.703142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899634 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.211 local terms energy: -163.740401 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.059 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -568.403337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.600124 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.314 local terms energy: -158.683836 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -565.972965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.972965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170140 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.240 local terms energy: -155.626603 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -549.868667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267849 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.214 local terms energy: -142.922018 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -480.019994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.019994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.998326 (E_RNA) where: Base-Base interactions energy: -364.475 where: short stacking energy: -128.677 Base-Backbone interact. energy: -1.316 local terms energy: -120.208106 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -503.441438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.927102 (E_RNA) where: Base-Base interactions energy: -384.490 where: short stacking energy: -140.810 Base-Backbone interact. energy: 5.569 local terms energy: -125.005361 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -37.010 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: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -514.960105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.960105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.455957 (E_RNA) where: Base-Base interactions energy: -384.690 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.731 local terms energy: -130.034353 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -41.568 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -504.379468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.379468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386010 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -137.019 Base-Backbone interact. energy: 0.621 local terms energy: -131.856206 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -39.427 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -593.474621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751344 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.001 local terms energy: -165.864839 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -50.281 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: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -580.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837112 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.006 local terms energy: -154.921149 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.946 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -574.555966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.555966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692344 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.008 local terms energy: -154.794318 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -576.908248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347385 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.000 local terms energy: -159.521133 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.268 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -558.948771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290541 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.360 local terms energy: -156.075303 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -552.015106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.015106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135086 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.025 local terms energy: -141.157343 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -47.613 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -483.418455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.418455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.728410 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -128.678 Base-Backbone interact. energy: 2.466 local terms energy: -122.262455 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -509.525308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.525308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.914070 (E_RNA) where: Base-Base interactions energy: -372.954 where: short stacking energy: -136.929 Base-Backbone interact. energy: 1.437 local terms energy: -138.397531 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -45.793 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: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -489.566977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.566977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.587387 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -138.377 Base-Backbone interact. energy: 0.235 local terms energy: -126.406527 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -38.554 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -479.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087483 (E_RNA) where: Base-Base interactions energy: -344.991 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.981 local terms energy: -135.116251 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -590.009318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.009318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310987 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.002 local terms energy: -165.255703 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -584.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445256 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.000 local terms energy: -163.074495 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.951 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -575.446862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.551617 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.009 local terms energy: -154.450091 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -579.539255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.744439 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.002 local terms energy: -154.875092 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -569.853436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.853436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076136 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.003 local terms energy: -154.022141 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -549.265300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.488697 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.182 local terms energy: -155.647649 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -525.631815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.057943 (E_RNA) where: Base-Base interactions energy: -389.169 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.202 local terms energy: -136.686159 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -471.732264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.732264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.955744 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -127.255 Base-Backbone interact. energy: -0.689 local terms energy: -120.155374 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -484.221286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.221286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.659217 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -125.072 Base-Backbone interact. energy: 0.543 local terms energy: -130.579844 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -477.080644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.080644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.958363 (E_RNA) where: Base-Base interactions energy: -350.731 where: short stacking energy: -134.169 Base-Backbone interact. energy: 2.526 local terms energy: -130.753387 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -598.147363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.147363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268727 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.002 local terms energy: -161.482089 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -588.975790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305364 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -162.173783 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -584.372022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.372022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.436408 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.290 local terms energy: -157.360974 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.406 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: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -560.030862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.089985 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.003 local terms energy: -148.283790 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.286 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -558.778365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567362 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.010 local terms energy: -161.428149 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -542.232213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.232213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464198 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.098 local terms energy: -145.929970 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -504.500179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.500179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009357 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.266 local terms energy: -133.598400 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -39.257 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -495.451346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.451346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.236869 (E_RNA) where: Base-Base interactions energy: -362.764 where: short stacking energy: -138.453 Base-Backbone interact. energy: -1.405 local terms energy: -133.481009 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -467.730587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.730587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.765404 (E_RNA) where: Base-Base interactions energy: -349.902 where: short stacking energy: -124.544 Base-Backbone interact. energy: -0.476 local terms energy: -118.387514 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -459.266552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.266552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.752734 (E_RNA) where: Base-Base interactions energy: -339.927 where: short stacking energy: -133.635 Base-Backbone interact. energy: -1.174 local terms energy: -120.651887 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -597.739679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.739679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.767683 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.001 local terms energy: -171.437994 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -588.376643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640917 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.001 local terms energy: -162.873163 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -580.068541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290343 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.003 local terms energy: -149.253973 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.268 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: 434 Temperature: 1.050000 Total energy: -573.431637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078934 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.032 local terms energy: -161.307376 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -554.227128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.570686 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -145.592 Base-Backbone interact. energy: 0.679 local terms energy: -151.681410 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -562.997692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.231338 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.007 local terms energy: -155.549182 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -498.142950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.142950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.508228 (E_RNA) where: Base-Base interactions energy: -366.631 where: short stacking energy: -139.416 Base-Backbone interact. energy: 0.560 local terms energy: -133.782735 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -508.799849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.717147 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.013 local terms energy: -115.556661 where: bonds (distance) C4'-P energy: -4.496 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -482.307702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.307702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.512991 (E_RNA) where: Base-Base interactions energy: -343.731 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.295 local terms energy: -140.487223 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -439.947408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.947408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.426994 (E_RNA) where: Base-Base interactions energy: -330.494 where: short stacking energy: -116.114 Base-Backbone interact. energy: 0.321 local terms energy: -116.254233 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -29.616 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -593.359413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434141 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -161.780 Base-Backbone interact. energy: 0.154 local terms energy: -164.999241 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.519 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -591.367165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.367165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495853 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.001 local terms energy: -161.543241 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.117 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: 435 Temperature: 1.000000 Total energy: -583.710533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009932 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.003 local terms energy: -155.961564 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.806 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: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -563.677812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788826 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.275 local terms energy: -153.448481 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -569.362710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758932 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.011 local terms energy: -153.250747 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -577.623928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.623928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172369 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.001 local terms energy: -159.219988 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -508.566096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.566096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.272971 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -136.934 Base-Backbone interact. energy: 0.661 local terms energy: -137.230321 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -35.947 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -485.052890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.109706 (E_RNA) where: Base-Base interactions energy: -348.882 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.358 local terms energy: -138.869197 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -38.655 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -483.831837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.831837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.449029 (E_RNA) where: Base-Base interactions energy: -374.566 where: short stacking energy: -135.360 Base-Backbone interact. energy: 1.918 local terms energy: -111.801689 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -453.335050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.335050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.096974 (E_RNA) where: Base-Base interactions energy: -325.842 where: short stacking energy: -115.605 Base-Backbone interact. energy: 1.220 local terms energy: -135.475532 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -591.610884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911195 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.004 local terms energy: -168.230804 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -593.708898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115562 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.000 local terms energy: -171.734059 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -585.776541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.973858 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.002 local terms energy: -157.800793 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -565.415383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023078 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.071 local terms energy: -153.621043 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -583.023385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381452 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.211 local terms energy: -160.869871 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.497 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -566.697300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064690 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.002 local terms energy: -153.607264 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -495.259507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.259507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.413675 (E_RNA) where: Base-Base interactions energy: -363.635 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.528 local terms energy: -132.251006 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -485.739712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.919372 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -137.881 Base-Backbone interact. energy: 0.451 local terms energy: -131.475453 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -471.377886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.377886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.497812 (E_RNA) where: Base-Base interactions energy: -338.946 where: short stacking energy: -125.785 Base-Backbone interact. energy: -0.104 local terms energy: -134.096115 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -462.701130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.701130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.525576 (E_RNA) where: Base-Base interactions energy: -344.749 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.022 local terms energy: -119.754060 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -587.126113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.338551 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.241 local terms energy: -164.556182 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.511 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -582.257662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564600 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.001 local terms energy: -156.080763 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -587.531206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741464 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -164.471247 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -574.101070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223162 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.004 local terms energy: -155.114862 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -566.854044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096814 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.011 local terms energy: -146.332404 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -563.478075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086229 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.001 local terms energy: -152.218278 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -502.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.456708 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -145.672 Base-Backbone interact. energy: 5.425 local terms energy: -138.850366 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -492.325519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.325519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.151325 (E_RNA) where: Base-Base interactions energy: -361.015 where: short stacking energy: -137.329 Base-Backbone interact. energy: 5.960 local terms energy: -139.703204 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -478.701397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.701397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567760 (E_RNA) where: Base-Base interactions energy: -352.966 where: short stacking energy: -127.089 Base-Backbone interact. energy: 0.395 local terms energy: -128.996998 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -449.102558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.102558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.557187 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.471 local terms energy: -111.783717 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -595.888342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380278 (E_RNA) where: Base-Base interactions energy: -420.995 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.378 local terms energy: -175.007740 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -583.781314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.781314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086241 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.001 local terms energy: -152.683547 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -579.520960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015459 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.002 local terms energy: -167.689101 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -574.350066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536643 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.001 local terms energy: -159.228841 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -568.297667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.297667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.853786 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.469 local terms energy: -150.540780 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -554.094177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.094177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282688 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.005 local terms energy: -147.233287 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.585 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -504.271274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.111787 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -135.724 Base-Backbone interact. energy: 0.657 local terms energy: -138.994230 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -493.576944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.576944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.986835 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.212 local terms energy: -126.544481 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -498.227407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.227407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.667485 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -134.841 Base-Backbone interact. energy: -0.315 local terms energy: -134.854724 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 2.440 (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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -453.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.664227 (E_RNA) where: Base-Base interactions energy: -342.286 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.470 local terms energy: -111.908058 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -604.087632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217133 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.001 local terms energy: -170.431845 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -591.043509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125150 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.008 local terms energy: -163.456923 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.021 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: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -570.954624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372618 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.001 local terms energy: -153.513362 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.413615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545032 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.166 local terms energy: -152.085928 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.777 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -572.404588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.465875 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.004 local terms energy: -153.457072 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -559.791164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.791164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.210411 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.002 local terms energy: -149.782101 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -507.017814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.017814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.371399 (E_RNA) where: Base-Base interactions energy: -363.045 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.008 local terms energy: -144.317468 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -477.479575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.725738 (E_RNA) where: Base-Base interactions energy: -351.124 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.037 local terms energy: -128.564619 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -36.263 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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -485.300940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.300940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.216920 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.847 local terms energy: -123.145849 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -454.700975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.700975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.112325 (E_RNA) where: Base-Base interactions energy: -340.184 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.164 local terms energy: -117.765201 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -592.972603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485497 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -165.773 Base-Backbone interact. energy: 2.098 local terms energy: -167.562671 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.193 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -589.793035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030923 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -159.861370 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.465 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: 440 Temperature: 1.000000 Total energy: -592.373620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206783 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.042 local terms energy: -164.451082 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -562.061932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.061932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.289596 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.014 local terms energy: -134.434148 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -568.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785369 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -161.707 Base-Backbone interact. energy: 0.074 local terms energy: -152.568336 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -542.017026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331516 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.001 local terms energy: -147.021051 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -514.567984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.567984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.442319 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.007 local terms energy: -136.525556 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -493.439184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.439184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.200477 (E_RNA) where: Base-Base interactions energy: -369.341 where: short stacking energy: -138.287 Base-Backbone interact. energy: 1.895 local terms energy: -128.618546 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -473.355908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.355908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.106440 (E_RNA) where: Base-Base interactions energy: -351.283 where: short stacking energy: -122.891 Base-Backbone interact. energy: 0.215 local terms energy: -125.038776 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -485.326040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.326040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.406405 (E_RNA) where: Base-Base interactions energy: -351.172 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.536 local terms energy: -134.698038 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -600.111755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226776 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.003 local terms energy: -167.624204 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -587.209606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427416 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.003 local terms energy: -155.225053 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -588.164127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.637114 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.002 local terms energy: -172.124328 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -573.467267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.467267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.706987 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.003 local terms energy: -162.260364 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -566.135655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610847 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.007 local terms energy: -146.882481 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -525.093284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.093284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.679412 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -145.246 Base-Backbone interact. energy: 0.678 local terms energy: -144.207700 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -543.276231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.591324 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.013 local terms energy: -143.604512 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -475.411643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.411643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.504599 (E_RNA) where: Base-Base interactions energy: -355.160 where: short stacking energy: -126.846 Base-Backbone interact. energy: 9.029 local terms energy: -132.373295 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -479.314277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.314277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.575077 (E_RNA) where: Base-Base interactions energy: -349.856 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.992 local terms energy: -130.357432 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -483.209228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.209228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.311260 (E_RNA) where: Base-Base interactions energy: -351.078 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.217 local terms energy: -133.015932 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -38.943 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -606.916843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207090 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.001 local terms energy: -171.880470 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -589.815962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018415 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.003 local terms energy: -164.233739 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.525 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.303409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.303409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801377 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.006 local terms energy: -170.781049 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -567.248613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.502518 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -152.962080 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.831277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407172 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.002 local terms energy: -163.712311 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -516.821191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.821191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.202954 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -139.064 Base-Backbone interact. energy: -0.033 local terms energy: -139.469521 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -534.277641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.277641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702691 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.095 local terms energy: -142.334382 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -479.462667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.462667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.457014 (E_RNA) where: Base-Base interactions energy: -359.076 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.184 local terms energy: -124.197140 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -35.705 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -495.415811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.415811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905200 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -143.484 Base-Backbone interact. energy: -1.158 local terms energy: -129.984160 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -484.251630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.251630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.810341 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -128.763 Base-Backbone interact. energy: 1.663 local terms energy: -127.145995 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -597.017168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.017168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085713 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.000 local terms energy: -164.638999 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -588.566134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814855 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.004 local terms energy: -167.456999 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -48.545 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -579.895500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072401 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.003 local terms energy: -160.272503 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -574.927784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059962 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -158.956 Base-Backbone interact. energy: 0.041 local terms energy: -157.227075 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -566.364987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.364987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660888 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.245 local terms energy: -151.999019 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -549.118079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.292394 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.037 local terms energy: -143.554154 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -523.068255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.068255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891049 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.017 local terms energy: -141.232500 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -486.046838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.046838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.893202 (E_RNA) where: Base-Base interactions energy: -346.284 where: short stacking energy: -132.972 Base-Backbone interact. energy: 0.307 local terms energy: -143.916325 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -38.041 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: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -480.273377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.010882 (E_RNA) where: Base-Base interactions energy: -355.988 where: short stacking energy: -129.457 Base-Backbone interact. energy: -0.482 local terms energy: -124.674684 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -488.047375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.047375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.952467 (E_RNA) where: Base-Base interactions energy: -364.437 where: short stacking energy: -129.761 Base-Backbone interact. energy: 1.154 local terms energy: -125.668917 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -38.074 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.390059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.579307 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.122 local terms energy: -170.850705 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -595.136619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261047 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.002 local terms energy: -173.529163 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -582.147418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383204 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.007 local terms energy: -153.196953 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -573.735952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026080 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -162.375 Base-Backbone interact. energy: 0.642 local terms energy: -147.931151 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -568.100443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646650 (E_RNA) where: Base-Base interactions energy: -410.570 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.001 local terms energy: -158.076039 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -554.614893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041897 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.000 local terms energy: -142.411447 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -499.381726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.381726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.514608 (E_RNA) where: Base-Base interactions energy: -363.631 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.083 local terms energy: -137.799871 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -502.546173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.546173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.230689 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -136.047 Base-Backbone interact. energy: -0.029 local terms energy: -132.356311 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -480.193915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.666994 (E_RNA) where: Base-Base interactions energy: -358.396 where: short stacking energy: -131.852 Base-Backbone interact. energy: -0.499 local terms energy: -124.958589 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -472.308095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015834 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -123.038 Base-Backbone interact. energy: 4.059 local terms energy: -132.575292 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -595.961333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507715 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -169.472092 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -587.056312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321458 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.001 local terms energy: -164.604396 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -582.238842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573101 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.004 local terms energy: -161.857682 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -562.308551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.308551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011534 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.031 local terms energy: -155.726712 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -572.359744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025690 (E_RNA) where: Base-Base interactions energy: -413.186 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.003 local terms energy: -159.836743 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.637 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: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -554.018840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.700332 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.256 local terms energy: -142.506830 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -506.271726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.809469 (E_RNA) where: Base-Base interactions energy: -368.043 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.254 local terms energy: -138.512738 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -499.902187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.902187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145403 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -142.169 Base-Backbone interact. energy: -0.026 local terms energy: -141.719762 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -468.297242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.297242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.383109 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.988 local terms energy: -119.457951 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -33.669 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -456.112848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.112848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.147342 (E_RNA) where: Base-Base interactions energy: -341.030 where: short stacking energy: -123.631 Base-Backbone interact. energy: 1.035 local terms energy: -119.152776 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -595.049455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270845 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.000 local terms energy: -163.878526 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -585.541363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716532 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.123 local terms energy: -157.860349 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -586.675145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867810 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.896752 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -559.451499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.451499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824905 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -158.973 Base-Backbone interact. energy: 0.048 local terms energy: -151.964342 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 1.373 (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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -561.351028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.351028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.584439 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.281 local terms energy: -153.687700 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -560.527886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.527886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945261 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.084 local terms energy: -159.438615 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -501.501724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.501724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.613138 (E_RNA) where: Base-Base interactions energy: -364.506 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.022 local terms energy: -140.085124 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -503.083776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.083776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.180285 (E_RNA) where: Base-Base interactions energy: -372.997 where: short stacking energy: -135.154 Base-Backbone interact. energy: -2.200 local terms energy: -129.983337 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -468.852408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.852408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956741 (E_RNA) where: Base-Base interactions energy: -341.326 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.343 local terms energy: -129.287225 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.046 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -456.346151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.346151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.960143 (E_RNA) where: Base-Base interactions energy: -345.765 where: short stacking energy: -121.054 Base-Backbone interact. energy: 2.741 local terms energy: -114.935370 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.614 (S_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: 447 Temperature: 0.900000 Total energy: -605.292725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.292725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.350708 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.002 local terms energy: -171.723745 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -586.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.321880 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.001 local terms energy: -162.694635 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -47.504 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -589.678026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.678026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902394 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.282 local terms energy: -165.986334 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -572.255888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.255888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754395 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.591 local terms energy: -156.686247 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -575.037827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.102288 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.280 local terms energy: -150.320826 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -51.808 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -550.939012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.234521 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.002 local terms energy: -142.127588 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.296 (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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -507.101255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.101255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.101925 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.003 local terms energy: -137.567485 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -491.711376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.711376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.892905 (E_RNA) where: Base-Base interactions energy: -352.250 where: short stacking energy: -129.828 Base-Backbone interact. energy: -2.685 local terms energy: -142.957803 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 6.182 (S_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: 447 Temperature: 1.300000 Total energy: -460.248481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.248481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.461262 (E_RNA) where: Base-Base interactions energy: -351.365 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.346 local terms energy: -115.749725 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -35.255 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: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -451.802151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.303102 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -117.073 Base-Backbone interact. energy: 0.991 local terms energy: -117.516113 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -603.124352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.331670 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.156 local terms energy: -170.863797 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -52.137 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: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -590.507713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.834539 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.001 local terms energy: -166.552895 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -49.871 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -578.864723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064728 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -161.706 Base-Backbone interact. energy: 2.749 local terms energy: -159.051069 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -567.513742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057727 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.003 local terms energy: -149.454535 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -561.923559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.923559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377466 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.006 local terms energy: -146.458751 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -560.204024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.204024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730372 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.122 local terms energy: -156.784615 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -509.982984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342759 (E_RNA) where: Base-Base interactions energy: -383.850 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.010 local terms energy: -126.482555 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -488.423034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.423034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428319 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -132.862 Base-Backbone interact. energy: -0.572 local terms energy: -133.694564 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 5.005 (S_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: 448 Temperature: 1.300000 Total energy: -458.167095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.167095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.813785 (E_RNA) where: Base-Base interactions energy: -344.734 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.831 local terms energy: -114.249271 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -33.338 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: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -445.036976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.036976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.502942 (E_RNA) where: Base-Base interactions energy: -329.252 where: short stacking energy: -115.173 Base-Backbone interact. energy: 1.949 local terms energy: -119.200158 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -604.757814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971406 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.577 local terms energy: -168.399689 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.995 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -584.819090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.819090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370051 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.001 local terms energy: -166.812201 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -50.556 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -580.463033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.463033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672620 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -158.229 Base-Backbone interact. energy: 0.046 local terms energy: -160.120982 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -570.745192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972294 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.159 local terms energy: -150.700392 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -555.882888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687891 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.009 local terms energy: -151.212462 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -50.397 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -527.550221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039992 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.018 local terms energy: -144.151912 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -555.898046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102623 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.296 local terms energy: -143.969555 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -503.592349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.592349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.924427 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -129.873 Base-Backbone interact. energy: -0.085 local terms energy: -146.445211 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -38.608 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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -477.454200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.454200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.152776 (E_RNA) where: Base-Base interactions energy: -370.563 where: short stacking energy: -135.976 Base-Backbone interact. energy: 0.296 local terms energy: -108.591451 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.699 (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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -457.183639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.183639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.593373 (E_RNA) where: Base-Base interactions energy: -351.718 where: short stacking energy: -129.385 Base-Backbone interact. energy: 2.574 local terms energy: -111.449716 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -37.518 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -600.082326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506065 (E_RNA) where: Base-Base interactions energy: -431.972 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.042 local terms energy: -168.492084 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.608 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: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -590.426543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690888 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.008 local terms energy: -158.009031 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -580.960352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.130086 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.001 local terms energy: -159.143868 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -585.906151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007437 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.037 local terms energy: -158.510050 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -553.875562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.875562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218403 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.003 local terms energy: -143.979030 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -538.926044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.926044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062010 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.592 local terms energy: -131.165986 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -496.667761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.667761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.441012 (E_RNA) where: Base-Base interactions energy: -358.065 where: short stacking energy: -135.994 Base-Backbone interact. energy: 2.591 local terms energy: -142.967223 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -38.191 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -548.640311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.182837 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.280 local terms energy: -150.794185 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -49.737 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -478.931992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.931992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530157 (E_RNA) where: Base-Base interactions energy: -348.981 where: short stacking energy: -128.932 Base-Backbone interact. energy: 0.151 local terms energy: -131.700434 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -38.183 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -467.472478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.472478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.653147 (E_RNA) where: Base-Base interactions energy: -338.631 where: short stacking energy: -127.489 Base-Backbone interact. energy: 1.120 local terms energy: -136.141920 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -33.913 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -601.360344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.535772 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -163.277401 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.897 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -593.638615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.949263 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.000 local terms energy: -165.435522 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.733 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -582.466487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990102 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.125 local terms energy: -157.953517 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -568.593689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138723 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.295 local terms energy: -160.094082 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -559.316928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.442986 (E_RNA) where: Base-Base interactions energy: -406.811 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.005 local terms energy: -152.627726 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -550.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.107042 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.002 local terms energy: -144.114268 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -500.368679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.368679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.117149 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.941 local terms energy: -134.719528 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -549.796841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.796841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400134 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.063 local terms energy: -146.897737 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -475.956128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.202532 (E_RNA) where: Base-Base interactions energy: -359.930 where: short stacking energy: -129.910 Base-Backbone interact. energy: -0.691 local terms energy: -118.582103 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -37.010 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: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -467.843937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.843937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.334271 (E_RNA) where: Base-Base interactions energy: -352.902 where: short stacking energy: -132.043 Base-Backbone interact. energy: -1.004 local terms energy: -115.428917 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -591.070365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.070365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250908 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.123 local terms energy: -164.634265 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.858 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: 452 Temperature: 0.950000 Total energy: -589.188730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446255 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.000 local terms energy: -167.654995 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.311 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: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -576.107548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165853 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.042 local terms energy: -152.290192 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -575.348347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.348347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735706 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.004 local terms energy: -165.296385 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -556.055097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.669803 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.069 local terms energy: -155.928147 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -46.531 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: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -555.998019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332667 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.315 local terms energy: -157.812128 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -559.093851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.093851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190891 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.003 local terms energy: -152.727358 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.668 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -506.240795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.240795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317534 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.594 local terms energy: -117.217297 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -34.510 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -481.239038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.239038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.056607 (E_RNA) where: Base-Base interactions energy: -360.995 where: short stacking energy: -132.679 Base-Backbone interact. energy: 0.941 local terms energy: -122.002516 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -455.525906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.525906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.073363 (E_RNA) where: Base-Base interactions energy: -334.900 where: short stacking energy: -125.886 Base-Backbone interact. energy: -1.497 local terms energy: -130.676341 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -592.081090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.081090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.246889 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.001 local terms energy: -167.497687 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -584.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386523 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.008 local terms energy: -156.625233 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -590.110401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294118 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.000 local terms energy: -168.511139 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -566.712401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100436 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.014 local terms energy: -155.570834 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -573.539387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.539387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733093 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.220 local terms energy: -156.870462 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -565.630686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.630686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.967380 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.126 local terms energy: -145.062321 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -50.874 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: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -543.413890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.413890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.834758 (E_RNA) where: Base-Base interactions energy: -399.441 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.001 local terms energy: -144.392648 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -488.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432200 (E_RNA) where: Base-Base interactions energy: -359.418 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.775 local terms energy: -130.238708 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -34.048 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -494.745714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.745714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.005351 (E_RNA) where: Base-Base interactions energy: -359.138 where: short stacking energy: -133.495 Base-Backbone interact. energy: 4.112 local terms energy: -142.979432 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -465.518260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.450890 (E_RNA) where: Base-Base interactions energy: -340.234 where: short stacking energy: -119.863 Base-Backbone interact. energy: 0.629 local terms energy: -137.845735 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 11.933 (S_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: 454 Temperature: 0.900000 Total energy: -584.593816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.927594 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.003 local terms energy: -162.982137 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -582.720216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.074207 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.000 local terms energy: -165.495591 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -587.986888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197981 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.002 local terms energy: -167.323361 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -567.934000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.934000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212460 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.008 local terms energy: -156.421893 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -554.759584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.759584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190477 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.001 local terms energy: -147.625478 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -548.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573480 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.008 local terms energy: -132.926675 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -553.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952674 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.042 local terms energy: -144.940292 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -498.273479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238900 (E_RNA) where: Base-Base interactions energy: -364.835 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.228 local terms energy: -135.175853 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -36.534 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: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -468.830929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.830929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810727 (E_RNA) where: Base-Base interactions energy: -342.700 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.347 local terms energy: -127.764018 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -471.062526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.062526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.204169 (E_RNA) where: Base-Base interactions energy: -354.336 where: short stacking energy: -129.109 Base-Backbone interact. energy: -1.079 local terms energy: -120.788684 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 5.142 (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: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -590.911928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.911928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009897 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.281 local terms energy: -163.845188 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.207 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -587.582670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994699 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.002 local terms energy: -162.400311 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -591.082616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498095 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.290 local terms energy: -164.343094 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -557.683504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.683504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124309 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.212 local terms energy: -149.711420 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -566.927160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103561 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.004 local terms energy: -145.939481 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.969 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -563.847887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.847887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938948 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.001 local terms energy: -151.018032 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -552.100718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.110563 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.123 local terms energy: -150.147715 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.057 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -489.635237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.635237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.141848 (E_RNA) where: Base-Base interactions energy: -365.051 where: short stacking energy: -137.904 Base-Backbone interact. energy: -0.190 local terms energy: -125.900844 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -38.731 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -477.305343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.305343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.611602 (E_RNA) where: Base-Base interactions energy: -348.221 where: short stacking energy: -122.143 Base-Backbone interact. energy: -1.191 local terms energy: -132.199997 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -472.604692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.604692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.297140 (E_RNA) where: Base-Base interactions energy: -355.553 where: short stacking energy: -131.984 Base-Backbone interact. energy: 2.338 local terms energy: -123.082751 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -595.581858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.707758 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.000 local terms energy: -156.423659 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -588.304248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.558463 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.051 local terms energy: -163.141964 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -566.722508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.722508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965881 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.125 local terms energy: -151.966969 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -587.014741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.014741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226725 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.000 local terms energy: -162.478283 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -571.550580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.550580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696609 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.002 local terms energy: -153.241278 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.461 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: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -548.922080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274004 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.003 local terms energy: -140.417871 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.816 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -550.681140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.081001 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.005 local terms energy: -131.559456 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -467.660745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.569112 (E_RNA) where: Base-Base interactions energy: -346.059 where: short stacking energy: -122.071 Base-Backbone interact. energy: 0.934 local terms energy: -125.444023 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 2.908 (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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -475.476926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.476926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.275430 (E_RNA) where: Base-Base interactions energy: -359.216 where: short stacking energy: -134.983 Base-Backbone interact. energy: 0.857 local terms energy: -117.916138 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -39.285 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -460.372339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.372339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.480916 (E_RNA) where: Base-Base interactions energy: -340.704 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.641 local terms energy: -122.136649 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -36.444 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -584.144982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550074 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.141 local terms energy: -162.222842 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.424 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: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -588.461667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749384 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.587 local terms energy: -161.093389 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -568.778643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084155 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.211 local terms energy: -152.376749 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -45.560 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -576.402906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.402906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941821 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.165 local terms energy: -155.139485 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -574.831480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.087321 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.009 local terms energy: -157.674305 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -555.882965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984970 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.006 local terms energy: -138.926710 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -46.667 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -557.233239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.233239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.020145 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.002 local terms energy: -149.612518 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -481.727236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.727236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.045486 (E_RNA) where: Base-Base interactions energy: -357.086 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.704 local terms energy: -126.255665 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -477.307125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.307125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.352048 (E_RNA) where: Base-Base interactions energy: -355.897 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.088 local terms energy: -124.366502 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -443.445972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.445972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.817723 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -116.899 Base-Backbone interact. energy: 1.293 local terms energy: -125.386572 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.466 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: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -588.525395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.759438 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.372 local terms energy: -159.704918 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -580.322829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605175 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.017 local terms energy: -163.720304 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -576.962498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057117 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.001 local terms energy: -157.039122 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.923 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -569.647649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.647649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768364 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.001 local terms energy: -151.505897 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -575.363327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.762475 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.004 local terms energy: -152.881904 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.515 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: 458 Temperature: 1.150000 Total energy: -556.458650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919974 (E_RNA) where: Base-Base interactions energy: -407.067 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.001 local terms energy: -150.329496 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -557.044815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646988 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.001 local terms energy: -148.570510 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -49.115 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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -491.931344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.931344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.784936 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.979 local terms energy: -135.562095 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -487.435929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.435929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.643477 (E_RNA) where: Base-Base interactions energy: -355.912 where: short stacking energy: -129.017 Base-Backbone interact. energy: 1.625 local terms energy: -135.356108 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -449.786216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.786216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.408255 (E_RNA) where: Base-Base interactions energy: -331.585 where: short stacking energy: -117.628 Base-Backbone interact. energy: -1.185 local terms energy: -119.638480 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -589.445288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940426 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.042 local terms energy: -163.120335 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -582.629836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778966 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.001 local terms energy: -165.651471 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -593.017101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065203 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.001 local terms energy: -165.871626 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -575.580246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193396 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.116 local terms energy: -158.332388 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -560.163408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395450 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.031 local terms energy: -143.502566 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -549.103394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.626174 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.002 local terms energy: -157.648761 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -548.904709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.904709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.350699 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.001 local terms energy: -138.680028 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -52.165 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: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -491.473107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.473107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357070 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -127.164 Base-Backbone interact. energy: 2.216 local terms energy: -131.880342 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -494.959158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.959158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.384408 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -128.667 Base-Backbone interact. energy: 1.053 local terms energy: -125.642793 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -446.519686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.519686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.192173 (E_RNA) where: Base-Base interactions energy: -326.968 where: short stacking energy: -122.417 Base-Backbone interact. energy: -0.392 local terms energy: -122.832450 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -596.730529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165937 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.002 local terms energy: -168.573058 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -581.360669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.360669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.966983 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.001 local terms energy: -157.819735 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.370 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -594.482061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.647461 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.007 local terms energy: -173.128310 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -575.943182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257860 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.005 local terms energy: -164.149760 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -557.044801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362126 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -153.696 Base-Backbone interact. energy: 0.172 local terms energy: -146.541163 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -555.701497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537675 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.011 local terms energy: -145.461127 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -50.406 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -554.864154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.864154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046444 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.042 local terms energy: -152.927340 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -506.023900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.023900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.773716 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -136.933 Base-Backbone interact. energy: 0.381 local terms energy: -134.124061 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -472.192755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.192755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.675075 (E_RNA) where: Base-Base interactions energy: -355.691 where: short stacking energy: -131.353 Base-Backbone interact. energy: -0.813 local terms energy: -118.171675 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -473.209021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.209021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.824064 (E_RNA) where: Base-Base interactions energy: -361.708 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.417 local terms energy: -113.699026 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -596.501910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899150 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.004 local terms energy: -167.813645 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -51.758 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: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -588.596634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666806 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.019 local terms energy: -164.572001 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -582.190705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455133 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.003 local terms energy: -154.371882 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -578.618543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344319 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.001 local terms energy: -162.861963 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.853 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -566.284205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404214 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.000 local terms energy: -149.075374 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -565.352445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589954 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.041 local terms energy: -148.631171 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -555.981223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.981223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172353 (E_RNA) where: Base-Base interactions energy: -407.608 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.092 local terms energy: -148.472651 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -45.147 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: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -496.145872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.145872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.080055 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -132.404 Base-Backbone interact. energy: -0.340 local terms energy: -128.408639 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 2.934 (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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -493.954608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.954608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.130877 (E_RNA) where: Base-Base interactions energy: -362.390 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.007 local terms energy: -133.733209 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -464.066387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.066387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.302156 (E_RNA) where: Base-Base interactions energy: -340.132 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.680 local terms energy: -129.489698 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -593.727951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.066117 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.003 local terms energy: -168.346276 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -593.057119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.057119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429550 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.499240 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -575.982909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317628 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.213 local terms energy: -156.784807 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -576.789834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273467 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.003 local terms energy: -155.926325 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.417 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -561.733476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116866 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.001 local terms energy: -152.935001 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -564.993022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.993022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355808 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.001 local terms energy: -154.387615 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -557.955660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.955660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171752 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.002 local terms energy: -147.475757 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -46.465 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -494.758630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.758630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594463 (E_RNA) where: Base-Base interactions energy: -368.111 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.556 local terms energy: -129.927596 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -486.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.357137 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -131.544 Base-Backbone interact. energy: 5.555 local terms energy: -128.881913 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -470.665181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.665181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.888001 (E_RNA) where: Base-Base interactions energy: -344.448 where: short stacking energy: -123.252 Base-Backbone interact. energy: 3.671 local terms energy: -134.111023 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -40.550 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -592.513482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683470 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.003 local terms energy: -167.558858 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -52.766 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -591.840140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411234 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.002 local terms energy: -166.549719 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -565.605945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848681 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -145.303342 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.243 (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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -570.667245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111811 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.016 local terms energy: -150.983666 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.527 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -567.067923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146581 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.239 local terms energy: -151.046564 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -47.711 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -558.290387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505310 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.001 local terms energy: -156.437873 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -530.745399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.745399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143302 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.721 local terms energy: -135.891511 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -486.243576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.243576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.220839 (E_RNA) where: Base-Base interactions energy: -363.077 where: short stacking energy: -131.448 Base-Backbone interact. energy: 0.879 local terms energy: -133.022582 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -491.121474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.121474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.940180 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -136.121 Base-Backbone interact. energy: 3.671 local terms energy: -129.203834 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -452.362889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.759489 (E_RNA) where: Base-Base interactions energy: -340.336 where: short stacking energy: -125.255 Base-Backbone interact. energy: 2.512 local terms energy: -115.934718 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -36.388 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: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -594.423876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550422 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.002 local terms energy: -168.367004 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -592.025922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291164 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.001 local terms energy: -163.571013 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -574.187638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681829 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.000 local terms energy: -155.498916 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -572.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057954 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.005 local terms energy: -157.688858 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -564.106333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.106333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989560 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.001 local terms energy: -152.104236 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -551.914639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.914639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.360842 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.000 local terms energy: -141.471082 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -506.115581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.732396 (E_RNA) where: Base-Base interactions energy: -373.682 where: short stacking energy: -134.796 Base-Backbone interact. energy: 4.526 local terms energy: -140.575478 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -541.681236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.681236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.885681 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.007 local terms energy: -145.407619 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -49.946 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -473.531175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.531175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.415562 (E_RNA) where: Base-Base interactions energy: -351.869 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.033 local terms energy: -124.513703 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -470.900994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.900994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.233164 (E_RNA) where: Base-Base interactions energy: -346.969 where: short stacking energy: -123.275 Base-Backbone interact. energy: 0.934 local terms energy: -126.198353 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -37.316 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -598.064716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249952 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -159.346378 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.269 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -588.616464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700232 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.003 local terms energy: -160.337120 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -583.373291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513448 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.004 local terms energy: -161.443152 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -577.011329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538951 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.002 local terms energy: -163.577162 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -565.830706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289293 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.001 local terms energy: -160.997442 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.640 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: 465 Temperature: 1.150000 Total energy: -553.572060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.664386 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.001 local terms energy: -140.350760 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -502.470760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.470760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.401513 (E_RNA) where: Base-Base interactions energy: -371.662 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.343 local terms energy: -133.396483 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -37.682 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: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -542.981288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.981288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.338864 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.005 local terms energy: -142.143049 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -477.148866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.148866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.770602 (E_RNA) where: Base-Base interactions energy: -345.708 where: short stacking energy: -125.958 Base-Backbone interact. energy: 0.381 local terms energy: -137.443950 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -479.348413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.348413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.490919 (E_RNA) where: Base-Base interactions energy: -364.130 where: short stacking energy: -135.521 Base-Backbone interact. energy: -0.595 local terms energy: -120.765620 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 6.143 (S_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: 466 Temperature: 0.900000 Total energy: -586.088074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.088074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.293712 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.004 local terms energy: -159.217009 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.001 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -574.764691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999097 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.001 local terms energy: -156.407628 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -578.895902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.895902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223928 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.368032 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -574.052918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463894 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -161.874 Base-Backbone interact. energy: 6.718 local terms energy: -160.619936 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -557.422212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.422212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781411 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.008 local terms energy: -158.280369 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.640 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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -556.913979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.777323 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.307 local terms energy: -148.804877 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.556 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: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -544.866934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.866934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674823 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.001 local terms energy: -147.925320 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -495.412903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.412903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.499426 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -127.180 Base-Backbone interact. energy: 0.566 local terms energy: -129.379707 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -37.944 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -469.143691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.143691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.043521 (E_RNA) where: Base-Base interactions energy: -349.487 where: short stacking energy: -125.745 Base-Backbone interact. energy: 0.605 local terms energy: -129.232036 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -471.902239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.902239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.060836 (E_RNA) where: Base-Base interactions energy: -352.363 where: short stacking energy: -135.632 Base-Backbone interact. energy: 2.790 local terms energy: -125.487820 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -584.296232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398310 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.021 local terms energy: -160.745605 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.799 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: 467 Temperature: 0.950000 Total energy: -588.386919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.386919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705720 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.168 local terms energy: -166.544733 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -584.507991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702234 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.000 local terms energy: -159.144891 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -577.924140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145632 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.001 local terms energy: -156.853592 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -569.127600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.127600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722562 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -169.726 Base-Backbone interact. energy: 1.185 local terms energy: -143.245344 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -547.229455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965019 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.314 local terms energy: -139.745198 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -554.562359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149913 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.294 local terms energy: -153.734664 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.156 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: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -487.627725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.627725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.344759 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.152 local terms energy: -133.130021 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -489.992001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654565 (E_RNA) where: Base-Base interactions energy: -354.197 where: short stacking energy: -127.765 Base-Backbone interact. energy: -0.904 local terms energy: -135.553556 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -478.213142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.213142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.209172 (E_RNA) where: Base-Base interactions energy: -358.837 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.839 local terms energy: -122.532602 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -599.768794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039118 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.004 local terms energy: -165.966909 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -581.229678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455081 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.012 local terms energy: -163.880827 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -583.271441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.271441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898065 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.042 local terms energy: -157.748609 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.956 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -580.716227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937490 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.001 local terms energy: -162.827097 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -573.581104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768384 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.003 local terms energy: -152.499513 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.321 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -556.975294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.239250 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -160.399 Base-Backbone interact. energy: 0.339 local terms energy: -136.475382 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -472.777365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.777365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.518853 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -127.917 Base-Backbone interact. energy: 0.103 local terms energy: -137.533535 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -546.250779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.250779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289979 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.178 local terms energy: -147.439833 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -47.265 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: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -488.181509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.181509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.094234 (E_RNA) where: Base-Base interactions energy: -377.583 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.427 local terms energy: -116.083638 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -480.204153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.204153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.562679 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.680 local terms energy: -126.316135 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -589.957064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.093742 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.000 local terms energy: -167.366162 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -47.428 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -586.482202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783693 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.456 local terms energy: -168.478071 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -577.319522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677449 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.017 local terms energy: -153.869924 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -51.104 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -576.571337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.867485 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.165 local terms energy: -160.769399 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -564.214956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.214956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.479064 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.002 local terms energy: -147.269138 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -559.651524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.651524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975863 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.008 local terms energy: -150.902368 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -484.030924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.030924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.185057 (E_RNA) where: Base-Base interactions energy: -362.090 where: short stacking energy: -129.425 Base-Backbone interact. energy: -0.338 local terms energy: -122.757091 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -551.377642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538994 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.003 local terms energy: -149.529740 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -491.030217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.935536 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -121.711 Base-Backbone interact. energy: 1.292 local terms energy: -146.161775 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -40.026 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -469.469949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.469949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.444652 (E_RNA) where: Base-Base interactions energy: -363.276 where: short stacking energy: -128.715 Base-Backbone interact. energy: 0.906 local terms energy: -108.074325 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -7.845 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -35.589 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -591.866124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.866124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261034 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.005 local terms energy: -163.674492 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.646 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -584.624645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177543 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -164.386498 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -581.258642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.258642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457063 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -152.135268 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -569.310116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.310116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781923 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.230 local terms energy: -150.854896 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -575.214907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823593 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -156.490185 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -565.342765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491876 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -149.156132 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.488 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -546.826426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.826426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233798 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.029 local terms energy: -140.074812 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -493.189650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.189650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.019652 (E_RNA) where: Base-Base interactions energy: -361.719 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.271 local terms energy: -132.029773 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -32.411 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -472.336034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.336034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.405370 (E_RNA) where: Base-Base interactions energy: -349.169 where: short stacking energy: -132.060 Base-Backbone interact. energy: 1.615 local terms energy: -128.851900 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -35.589 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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -468.824277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.824277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.936113 (E_RNA) where: Base-Base interactions energy: -344.715 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.988 local terms energy: -127.233017 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -595.618911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.618911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062574 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.001 local terms energy: -166.453271 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -580.582445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.774548 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.001 local terms energy: -153.802366 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -583.908739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.908739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.292276 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.004 local terms energy: -158.589429 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -571.134741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.134741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357504 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.000 local terms energy: -152.380198 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.806 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -569.491119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804073 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.001 local terms energy: -152.863229 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -569.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790287 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.021 local terms energy: -153.572366 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -547.084519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387286 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.187 local terms energy: -140.961355 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -462.223938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.223938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199791 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.059 local terms energy: -101.760117 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -485.920257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.920257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.000471 (E_RNA) where: Base-Base interactions energy: -354.940 where: short stacking energy: -131.872 Base-Backbone interact. energy: 0.414 local terms energy: -136.475030 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -452.707366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.707366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937458 (E_RNA) where: Base-Base interactions energy: -345.325 where: short stacking energy: -132.838 Base-Backbone interact. energy: 1.835 local terms energy: -113.447365 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -585.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265559 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.002 local terms energy: -166.460214 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -593.790735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906470 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.000 local terms energy: -164.446655 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -578.679466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216193 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.002 local terms energy: -152.579164 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -568.417230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649064 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.127 local terms energy: -150.612604 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -564.888357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.888357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.169810 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.362661 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -561.671029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.671029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124650 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.002 local terms energy: -150.839823 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -543.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.110648 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.013 local terms energy: -140.718610 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -500.494587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.494587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.954308 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -131.480 Base-Backbone interact. energy: 0.064 local terms energy: -122.932677 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -477.652110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.652110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.496619 (E_RNA) where: Base-Base interactions energy: -368.478 where: short stacking energy: -140.941 Base-Backbone interact. energy: 4.289 local terms energy: -117.307785 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -447.262386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.262386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.781550 (E_RNA) where: Base-Base interactions energy: -327.819 where: short stacking energy: -120.435 Base-Backbone interact. energy: -2.068 local terms energy: -122.894385 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 5.519 (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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -594.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727776 (E_RNA) where: Base-Base interactions energy: -433.829 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.017 local terms energy: -160.881958 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -587.683858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868190 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.006 local terms energy: -157.316861 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -578.975008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.373188 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.001 local terms energy: -158.262124 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -563.736499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073031 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.001 local terms energy: -155.135485 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -558.392312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.720404 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.089 local terms energy: -148.300803 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -557.758654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.758654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.045660 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.079 local terms energy: -143.558784 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -558.136200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416395 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.001 local terms energy: -150.978434 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -503.678200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.678200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.967239 (E_RNA) where: Base-Base interactions energy: -361.231 where: short stacking energy: -131.013 Base-Backbone interact. energy: -1.191 local terms energy: -142.545228 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -483.031672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299714 (E_RNA) where: Base-Base interactions energy: -362.722 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.338 local terms energy: -122.239767 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 2.268 (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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -466.530981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.530981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.360749 (E_RNA) where: Base-Base interactions energy: -341.977 where: short stacking energy: -123.516 Base-Backbone interact. energy: -1.037 local terms energy: -127.346751 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -593.195240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.195240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198490 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.779984 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.003 (S_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: 474 Temperature: 0.950000 Total energy: -592.343382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.392476 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.001 local terms energy: -159.758236 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.160 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: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -571.972865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156595 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.292 local terms energy: -158.239163 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -574.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693167 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.045 local terms energy: -151.601292 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -567.914266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.525541 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.001 local terms energy: -149.770191 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -558.775468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.775468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151215 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.239 local terms energy: -143.788125 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -538.414503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.789214 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.002 local terms energy: -137.508466 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -485.463995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.463995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.547715 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.072 local terms energy: -135.524146 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -489.593831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.593831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730300 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -129.225 Base-Backbone interact. energy: 1.080 local terms energy: -130.172248 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -462.981853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.981853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.821567 (E_RNA) where: Base-Base interactions energy: -337.831 where: short stacking energy: -113.320 Base-Backbone interact. energy: 0.884 local terms energy: -130.031914 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -591.185941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.353282 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.000 local terms energy: -157.481661 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.752 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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -585.627817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233455 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.004 local terms energy: -165.500193 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -577.647459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946024 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.043 local terms energy: -161.531178 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -573.502307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078787 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.002 local terms energy: -155.265025 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -570.285865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651108 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.006 local terms energy: -153.165437 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -51.136 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -556.691005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.017512 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.744 local terms energy: -143.760358 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -557.584917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.204583 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.006 local terms energy: -149.494444 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -508.734150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.734150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.344396 (E_RNA) where: Base-Base interactions energy: -376.656 where: short stacking energy: -137.145 Base-Backbone interact. energy: -1.873 local terms energy: -132.815573 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -484.286911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.286911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.101209 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -126.168 Base-Backbone interact. energy: 2.192 local terms energy: -133.982805 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -42.384 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -446.131325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.131325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.641833 (E_RNA) where: Base-Base interactions energy: -330.017 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.360 local terms energy: -121.265125 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -596.176703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.535547 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.004 local terms energy: -169.473230 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.579 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: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -589.482554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203489 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.001 local terms energy: -164.000037 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -582.218294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.218294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328198 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.004 local terms energy: -163.594351 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -575.366762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792725 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.008 local terms energy: -166.253087 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -560.632098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008861 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.017 local terms energy: -150.530905 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -49.700 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: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -562.731787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.731787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941430 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.000 local terms energy: -152.031821 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -548.228729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.379063 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.009 local terms energy: -151.254662 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.181 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -484.346772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.346772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.742986 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -120.758 Base-Backbone interact. energy: -2.550 local terms energy: -137.862187 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -39.068 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -491.820922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.820922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078487 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -129.521 Base-Backbone interact. energy: -0.858 local terms energy: -124.590490 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -479.577768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.577768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.111812 (E_RNA) where: Base-Base interactions energy: -344.453 where: short stacking energy: -128.478 Base-Backbone interact. energy: -1.243 local terms energy: -135.415683 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 1.534 (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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -597.124466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.124466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215233 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.002 local terms energy: -165.277026 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.570 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: 477 Temperature: 0.950000 Total energy: -587.049907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.230161 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -165.620 Base-Backbone interact. energy: 3.274 local terms energy: -168.510309 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -579.164801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529310 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.003 local terms energy: -159.990786 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -576.287482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623634 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -150.117666 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -567.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865473 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.216 local terms energy: -153.158100 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -45.135 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -562.601204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154278 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.001 local terms energy: -144.661018 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -549.433365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888947 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.005 local terms energy: -147.456651 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -499.677848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.677848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.982413 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -135.530 Base-Backbone interact. energy: 1.249 local terms energy: -139.486035 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -482.794683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.794683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.144004 (E_RNA) where: Base-Base interactions energy: -358.058 where: short stacking energy: -121.951 Base-Backbone interact. energy: -0.563 local terms energy: -126.522674 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 2.349 (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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -470.110284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.757645 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.835 local terms energy: -119.364407 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -36.276 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: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -596.750678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789850 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.001 local terms energy: -164.157827 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -588.859280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.859280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196182 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.000 local terms energy: -163.507236 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.415358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658497 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -166.173481 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -576.199746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.199746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.341804 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.006 local terms energy: -156.618827 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -566.256521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613071 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.003 local terms energy: -159.771800 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.228 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: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -554.986123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398487 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.001 local terms energy: -153.191451 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -560.870162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.870162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.251062 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.043 local terms energy: -143.772482 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -491.585396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.585396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.653530 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -132.921 Base-Backbone interact. energy: 1.692 local terms energy: -127.208688 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -40.691 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -490.220645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.220645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647435 (E_RNA) where: Base-Base interactions energy: -357.878 where: short stacking energy: -129.227 Base-Backbone interact. energy: -0.332 local terms energy: -132.437765 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -39.446 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: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -466.806566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.806566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.607661 (E_RNA) where: Base-Base interactions energy: -358.890 where: short stacking energy: -131.971 Base-Backbone interact. energy: 0.370 local terms energy: -111.087315 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)